A1LW9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAT | CAR | sing | 1.51Å | 1.38Å | |
CAR | CAQ | doub | 1.39Å | 1.38Å | Aromatic |
CAR | CAS | sing | 1.36Å | 1.39Å | Aromatic |
CAQ | CAP | sing | 1.38Å | 1.39Å | Aromatic |
CAS | CAN | doub | 1.41Å | 1.33Å | Aromatic |
CAV | OAU | sing | 1.43Å | 1.44Å | |
CAP | OAU | sing | 1.36Å | 1.37Å | |
CAP | CAM | doub | 1.40Å | 1.34Å | Aromatic |
CAN | CAM | sing | 1.40Å | 1.35Å | Aromatic |
CAN | CAO | sing | 1.45Å | 1.35Å | Aromatic |
CAM | SAL | sing | 1.76Å | 1.64Å | Aromatic |
CAO | CAK | doub | 1.33Å | 1.33Å | Aromatic |
SAL | CAK | sing | 1.75Å | 1.62Å | Aromatic |
NAJ | C6 | sing | 1.38Å | 1.33Å | |
CAK | CAI | sing | 1.48Å | 1.34Å | |
C6 | C5 | doub | 1.40Å | 1.34Å | Aromatic |
C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
CAI | C5 | sing | 1.46Å | 1.33Å | Aromatic |
CAI | NAH | doub | 1.31Å | 1.33Å | Aromatic |
C5 | C4 | sing | 1.41Å | 1.33Å | Aromatic |
N1 | C2 | doub | 1.32Å | 1.39Å | Aromatic |
NAH | NAG | sing | 1.40Å | 1.21Å | Aromatic |
C4 | NAG | sing | 1.36Å | 1.33Å | Aromatic |
C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
NAG | CAW | sing | 1.46Å | 1.49Å | |
C2 | N3 | sing | 1.31Å | 1.39Å | Aromatic |
CBH | CBF | sing | 1.53Å | 1.53Å | |
CAW | CAX | sing | 1.51Å | 1.39Å | |
CAY | CAX | doub | 1.38Å | 1.39Å | Aromatic |
CAY | CAZ | sing | 1.38Å | 1.39Å | Aromatic |
CAX | CBC | sing | 1.38Å | 1.39Å | Aromatic |
CAZ | CBA | doub | 1.39Å | 1.39Å | Aromatic |
OBG | CBE | doub | 1.21Å | 1.23Å | |
CBC | CBB | doub | 1.38Å | 1.39Å | Aromatic |
CBA | CBB | sing | 1.39Å | 1.39Å | Aromatic |
CBA | NBD | sing | 1.40Å | 1.35Å | |
CBE | NBD | sing | 1.35Å | 1.35Å | |
CBE | CBF | sing | 1.51Å | 1.53Å | |
CBH | H1 | sing | 1.09Å | 1.10Å | |
CBH | H2 | sing | 1.09Å | 1.10Å | |
CBH | H3 | sing | 1.09Å | 1.10Å | |
CBF | H4 | sing | 1.09Å | 1.10Å | |
CBF | H5 | sing | 1.09Å | 1.10Å | |
NBD | H6 | sing | 0.97Å | 1.00Å | |
CBB | H7 | sing | 1.08Å | 1.08Å | |
CBC | H8 | sing | 1.08Å | 1.08Å | |
CAZ | H9 | sing | 1.08Å | 1.08Å | |
CAY | H10 | sing | 1.08Å | 1.08Å | |
CAW | H11 | sing | 1.09Å | 1.10Å | |
CAW | H12 | sing | 1.09Å | 1.10Å | |
C2 | H13 | sing | 1.08Å | 1.08Å | |
NAJ | H14 | sing | 0.97Å | 1.00Å | |
NAJ | H15 | sing | 0.97Å | 1.00Å | |
CAO | H16 | sing | 1.08Å | 1.08Å | |
CAS | H17 | sing | 1.08Å | 1.08Å | |
CAT | H18 | sing | 1.09Å | 1.10Å | |
CAT | H19 | sing | 1.09Å | 1.10Å | |
CAT | H20 | sing | 1.09Å | 1.10Å | |
CAQ | H21 | sing | 1.08Å | 1.08Å | |
CAV | H22 | sing | 1.09Å | 1.10Å | |
CAV | H23 | sing | 1.09Å | 1.10Å | |
CAV | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAT | CAR | CAQ | 120.5° | 119.7° |
CAT | CAR | CAS | 120.3° | 119.7° |
CAR | CAT | H18 | 109.5° | 109.5° |
CAR | CAT | H19 | 109.5° | 109.5° |
CAR | CAT | H20 | 109.5° | 109.5° |
CAQ | CAR | CAS | 119.2° | 120.6° |
CAR | CAQ | CAP | 117.1° | 120.2° |
CAR | CAQ | H21 | 121.5° | 120.0° |
CAR | CAS | CAN | 121.9° | 120.6° |
CAR | CAS | H17 | 119.0° | 119.8° |
CAQ | CAP | OAU | 122.1° | 119.9° |
CAQ | CAP | CAM | 121.4° | 120.1° |
CAP | CAQ | H21 | 121.4° | 119.9° |
CAS | CAN | CAM | 118.9° | 118.8° |
CAS | CAN | CAO | 127.5° | 129.2° |
CAN | CAS | H17 | 119.0° | 119.7° |
CAV | OAU | CAP | 112.2° | 117.0° |
OAU | CAV | H22 | 109.5° | 109.5° |
OAU | CAV | H23 | 109.5° | 109.5° |
OAU | CAV | H24 | 109.5° | 109.4° |
OAU | CAP | CAM | 116.5° | 120.0° |
CAP | CAM | CAN | 121.5° | 119.7° |
CAP | CAM | SAL | 131.1° | 130.4° |
CAM | CAN | CAO | 113.6° | 112.0° |
CAN | CAM | SAL | 107.4° | 109.9° |
CAN | CAO | CAK | 114.1° | 114.7° |
CAN | CAO | H16 | 122.9° | 122.6° |
CAM | SAL | CAK | 96.3° | 92.3° |
CAO | CAK | SAL | 108.6° | 111.2° |
CAO | CAK | CAI | 125.4° | 124.4° |
CAK | CAO | H16 | 122.9° | 122.7° |
SAL | CAK | CAI | 126.0° | 124.4° |
NAJ | C6 | C5 | 118.2° | 120.8° |
NAJ | C6 | N1 | 120.1° | 120.9° |
C6 | NAJ | H14 | 109.5° | 120.0° |
C6 | NAJ | H15 | 109.5° | 120.0° |
CAK | CAI | C5 | 126.6° | 126.3° |
CAK | CAI | NAH | 124.5° | 126.3° |
C5 | C6 | N1 | 121.6° | 118.3° |
C6 | C5 | CAI | 135.9° | 135.0° |
C6 | C5 | C4 | 120.2° | 118.6° |
C6 | N1 | C2 | 119.3° | 121.1° |
C5 | CAI | NAH | 108.8° | 107.4° |
CAI | C5 | C4 | 104.0° | 106.4° |
CAI | NAH | NAG | 109.0° | 109.9° |
C5 | C4 | NAG | 108.2° | 106.9° |
C5 | C4 | N3 | 121.2° | 118.7° |
N1 | C2 | N3 | 117.8° | 122.7° |
N1 | C2 | H13 | 121.1° | 118.6° |
NAH | NAG | C4 | 110.0° | 109.4° |
NAH | NAG | CAW | 131.6° | 125.3° |
NAG | C4 | N3 | 130.6° | 134.4° |
C4 | NAG | CAW | 118.4° | 125.3° |
C4 | N3 | C2 | 119.8° | 120.7° |
NAG | CAW | CAX | 114.3° | 109.4° |
NAG | CAW | H11 | 108.2° | 109.5° |
NAG | CAW | H12 | 108.3° | 109.5° |
N3 | C2 | H13 | 121.1° | 118.6° |
CBH | CBF | CBE | 109.4° | 109.5° |
CBF | CBH | H1 | 109.5° | 109.4° |
CBF | CBH | H2 | 109.5° | 109.4° |
CBF | CBH | H3 | 109.5° | 109.4° |
CBH | CBF | H4 | 109.5° | 109.5° |
CBH | CBF | H5 | 109.5° | 109.5° |
CAW | CAX | CAY | 119.5° | 119.9° |
CAW | CAX | CBC | 121.1° | 119.9° |
CAX | CAW | H11 | 108.2° | 109.4° |
CAX | CAW | H12 | 108.2° | 109.5° |
CAX | CAY | CAZ | 120.4° | 120.0° |
CAY | CAX | CBC | 119.4° | 120.2° |
CAX | CAY | H10 | 119.8° | 120.0° |
CAY | CAZ | CBA | 120.7° | 119.9° |
CAY | CAZ | H9 | 119.6° | 120.0° |
CAZ | CAY | H10 | 119.8° | 120.0° |
CAX | CBC | CBB | 119.9° | 120.1° |
CAX | CBC | H8 | 120.0° | 120.0° |
CAZ | CBA | CBB | 118.4° | 119.9° |
CAZ | CBA | NBD | 124.8° | 120.1° |
CBA | CAZ | H9 | 119.6° | 120.0° |
OBG | CBE | NBD | 127.5° | 120.0° |
OBG | CBE | CBF | 119.7° | 120.0° |
CBC | CBB | CBA | 121.2° | 119.9° |
CBC | CBB | H7 | 119.4° | 120.1° |
CBB | CBC | H8 | 120.0° | 119.9° |
CBB | CBA | NBD | 116.8° | 120.1° |
CBA | CBB | H7 | 119.4° | 120.1° |
CBA | NBD | CBE | 125.0° | 120.0° |
CBA | NBD | H6 | 117.5° | 120.0° |
NBD | CBE | CBF | 112.8° | 120.0° |
CBE | NBD | H6 | 117.5° | 120.0° |
CBE | CBF | H4 | 109.5° | 109.4° |
CBE | CBF | H5 | 109.5° | 109.5° |
H1 | CBH | H2 | 109.4° | 109.5° |
H1 | CBH | H3 | 109.5° | 109.5° |
H2 | CBH | H3 | 109.5° | 109.5° |
H4 | CBF | H5 | 109.5° | 109.5° |
H11 | CAW | H12 | 109.5° | 109.5° |
H14 | NAJ | H15 | 109.5° | 120.0° |
H18 | CAT | H19 | 109.5° | 109.4° |
H18 | CAT | H20 | 109.4° | 109.5° |
H19 | CAT | H20 | 109.5° | 109.4° |
H22 | CAV | H23 | 109.5° | 109.5° |
H22 | CAV | H24 | 109.5° | 109.4° |
H23 | CAV | H24 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAT | CAR | CAQ | CAS | 179.9° | 179.8° |
CAT | CAR | CAQ | CAP | 179.8° | 180.0° |
CAT | CAR | CAS | CAN | 179.8° | 179.9° |
CAT | CAR | CAS | H17 | 0.1° | 0.2° |
CAR | CAT | H18 | H19 | 120.0° | 120.0° |
CAR | CAT | H18 | H20 | 120.0° | 120.1° |
CAR | CAT | H19 | H20 | 120.0° | 120.0° |
CAT | CAR | CAQ | H21 | 0.2° | 0.2° |
CAR | CAQ | CAP | H21 | 180.0° | 179.8° |
CAQ | CAR | CAS | CAN | 0.0° | 0.1° |
CAR | CAQ | CAP | OAU | 180.0° | 180.0° |
CAR | CAQ | CAP | CAM | 0.1° | 0.4° |
CAQ | CAR | CAS | H17 | 180.0° | 180.0° |
CAQ | CAR | CAT | H18 | 90.1° | 90.0° |
CAQ | CAR | CAT | H19 | 149.9° | 150.0° |
CAQ | CAR | CAT | H20 | 29.9° | 30.1° |
CAS | CAR | CAQ | CAP | 0.0° | 0.2° |
CAR | CAS | CAN | H17 | 180.0° | 179.9° |
CAR | CAS | CAN | CAM | 0.1° | 0.0° |
CAR | CAS | CAN | CAO | 180.0° | 180.0° |
CAS | CAR | CAT | H18 | 90.1° | 89.8° |
CAS | CAR | CAT | H19 | 29.9° | 30.2° |
CAS | CAR | CAT | H20 | 149.9° | 150.1° |
CAS | CAR | CAQ | H21 | 180.0° | 180.0° |
CAQ | CAP | OAU | CAV | 11.4° | 0.0° |
CAQ | CAP | OAU | CAM | 179.9° | 179.7° |
CAQ | CAP | CAM | CAN | 0.1° | 0.3° |
CAQ | CAP | CAM | SAL | 179.9° | 179.9° |
CAS | CAN | CAM | CAP | 0.1° | 0.1° |
CAS | CAN | CAM | CAO | 179.9° | 180.0° |
CAS | CAN | CAM | SAL | 179.9° | 180.0° |
CAS | CAN | CAO | CAK | 180.0° | 179.8° |
CAS | CAN | CAO | H16 | 0.0° | 0.1° |
CAV | OAU | CAP | CAM | 168.7° | 179.7° |
OAU | CAV | H22 | H23 | 120.0° | 120.0° |
OAU | CAV | H22 | H24 | 120.0° | 119.9° |
OAU | CAV | H23 | H24 | 120.0° | 120.0° |
OAU | CAP | CAM | CAN | 180.0° | 180.0° |
OAU | CAP | CAM | SAL | 0.0° | 0.2° |
OAU | CAP | CAQ | H21 | 0.0° | 0.2° |
CAP | OAU | CAV | H22 | 180.0° | 180.0° |
CAP | OAU | CAV | H23 | 60.0° | 60.0° |
CAP | OAU | CAV | H24 | 60.0° | 60.0° |
CAP | CAM | CAN | SAL | 180.0° | 179.9° |
CAP | CAM | CAN | CAO | 180.0° | 179.9° |
CAP | CAM | SAL | CAK | 179.9° | 180.0° |
CAM | CAP | CAQ | H21 | 180.0° | 179.8° |
CAM | CAN | CAO | CAK | 0.0° | 0.1° |
CAN | CAM | SAL | CAK | 0.1° | 0.2° |
CAM | CAN | CAO | H16 | 180.0° | 179.9° |
CAM | CAN | CAS | H17 | 180.0° | 179.9° |
CAO | CAN | CAM | SAL | 0.0° | 0.0° |
CAN | CAO | CAK | H16 | 180.0° | 180.0° |
CAN | CAO | CAK | SAL | 0.1° | 0.3° |
CAN | CAO | CAK | CAI | 179.7° | 180.0° |
CAO | CAN | CAS | H17 | 0.0° | 0.1° |
CAM | SAL | CAK | CAO | 0.1° | 0.2° |
CAM | SAL | CAK | CAI | 179.7° | 179.9° |
CAO | CAK | SAL | CAI | 179.8° | 179.7° |
CAO | CAK | CAI | C5 | 68.6° | 45.4° |
CAO | CAK | CAI | NAH | 111.6° | 134.3° |
SAL | CAK | CAI | C5 | 111.1° | 134.9° |
SAL | CAK | CAI | NAH | 68.6° | 45.4° |
SAL | CAK | CAO | H16 | 179.9° | 179.8° |
NAJ | C6 | C5 | N1 | 179.8° | 179.9° |
NAJ | C6 | C5 | CAI | 0.1° | 0.1° |
NAJ | C6 | C5 | C4 | 179.9° | 179.9° |
NAJ | C6 | N1 | C2 | 180.0° | 179.9° |
C6 | NAJ | H14 | H15 | 120.0° | 179.9° |
CAK | CAI | C5 | C6 | 0.1° | 0.0° |
CAK | CAI | C5 | NAH | 179.8° | 179.7° |
CAK | CAI | C5 | C4 | 179.9° | 180.0° |
CAK | CAI | NAH | NAG | 179.7° | 179.8° |
CAI | CAK | CAO | H16 | 0.3° | 0.1° |
C6 | C5 | CAI | C4 | 180.0° | 180.0° |
C6 | C5 | CAI | NAH | 179.7° | 179.7° |
C5 | C6 | N1 | C2 | 0.2° | 0.1° |
C6 | C5 | C4 | NAG | 180.0° | 180.0° |
C6 | C5 | C4 | N3 | 0.1° | 0.2° |
C5 | C6 | NAJ | H14 | 179.7° | 1.2° |
C5 | C6 | NAJ | H15 | 60.2° | 178.7° |
N1 | C6 | C5 | CAI | 179.8° | 180.0° |
N1 | C6 | C5 | C4 | 0.2° | 0.1° |
C6 | N1 | C2 | N3 | 0.1° | 0.2° |
C6 | N1 | C2 | H13 | 180.0° | 179.9° |
N1 | C6 | NAJ | H14 | 0.0° | 178.7° |
N1 | C6 | NAJ | H15 | 120.0° | 1.4° |
C5 | CAI | NAH | NAG | 0.6° | 0.5° |
CAI | C5 | C4 | NAG | 0.0° | 0.0° |
CAI | C5 | C4 | N3 | 180.0° | 179.8° |
NAH | CAI | C5 | C4 | 0.4° | 0.3° |
CAI | NAH | NAG | C4 | 0.5° | 0.5° |
CAI | NAH | NAG | CAW | 179.9° | 179.5° |
C5 | C4 | NAG | NAH | 0.3° | 0.3° |
C5 | C4 | NAG | N3 | 179.9° | 179.7° |
C5 | C4 | NAG | CAW | 179.8° | 179.7° |
C5 | C4 | N3 | C2 | 0.2° | 0.5° |
N1 | C2 | N3 | C4 | 0.2° | 0.5° |
N1 | C2 | N3 | H13 | 180.0° | 179.7° |
NAH | NAG | C4 | CAW | 179.5° | 180.0° |
NAH | NAG | C4 | N3 | 179.6° | 180.0° |
NAH | NAG | CAW | CAX | 10.2° | 90.0° |
NAH | NAG | CAW | H11 | 110.5° | 150.1° |
NAH | NAG | CAW | H12 | 130.9° | 30.0° |
NAG | C4 | N3 | C2 | 179.9° | 179.8° |
C4 | NAG | CAW | CAX | 170.5° | 90.0° |
C4 | NAG | CAW | H11 | 68.8° | 29.9° |
C4 | NAG | CAW | H12 | 49.8° | 150.0° |
N3 | C4 | NAG | CAW | 0.1° | 0.0° |
C4 | N3 | C2 | H13 | 179.8° | 179.8° |
NAG | CAW | CAX | H11 | 120.7° | 120.0° |
NAG | CAW | CAX | H12 | 120.7° | 120.0° |
NAG | CAW | CAX | CAY | 114.8° | 90.0° |
NAG | CAW | CAX | CBC | 67.0° | 90.9° |
NAG | CAW | H11 | H12 | 117.8° | 120.0° |
CBH | CBF | CBE | OBG | 146.9° | 0.0° |
CBH | CBF | CBE | NBD | 33.0° | 180.0° |
CBH | CBF | CBE | H4 | 120.0° | 120.0° |
CBH | CBF | CBE | H5 | 120.0° | 120.0° |
CBF | CBH | H1 | H2 | 120.0° | 120.0° |
CBF | CBH | H1 | H3 | 120.0° | 120.0° |
CBF | CBH | H2 | H3 | 120.0° | 119.9° |
CBH | CBF | H4 | H5 | 120.0° | 120.0° |
CAW | CAX | CAY | CBC | 178.2° | 179.1° |
CAW | CAX | CAY | CAZ | 179.2° | 180.0° |
CAW | CAX | CBC | CBB | 179.3° | 179.7° |
CAW | CAX | CBC | H8 | 0.7° | 0.3° |
CAW | CAX | CAY | H10 | 0.8° | 0.8° |
CAX | CAW | H11 | H12 | 117.8° | 120.0° |
CAX | CAY | CAZ | H10 | 180.0° | 179.3° |
CAX | CAY | CAZ | CBA | 0.5° | 0.6° |
CAY | CAX | CBC | CBB | 1.1° | 0.6° |
CAY | CAX | CBC | H8 | 178.9° | 179.5° |
CAX | CAY | CAZ | H9 | 179.5° | 179.5° |
CAY | CAX | CAW | H11 | 124.5° | 150.0° |
CAY | CAX | CAW | H12 | 5.9° | 30.0° |
CAZ | CAY | CAX | CBC | 1.0° | 0.8° |
CAY | CAZ | CBA | H9 | 180.0° | 180.0° |
CAY | CAZ | CBA | CBB | 0.2° | 0.0° |
CAY | CAZ | CBA | NBD | 179.6° | 179.7° |
CAX | CBC | CBB | H8 | 180.0° | 179.9° |
CAX | CBC | CBB | CBA | 0.8° | 0.1° |
CAX | CBC | CBB | H7 | 179.2° | 180.0° |
CBC | CAX | CAY | H10 | 179.0° | 179.9° |
CBC | CAX | CAW | H11 | 53.7° | 29.1° |
CBC | CAX | CAW | H12 | 172.3° | 149.2° |
CAZ | CBA | CBB | CBC | 0.3° | 0.2° |
CAZ | CBA | CBB | NBD | 179.5° | 179.8° |
CAZ | CBA | NBD | CBE | 0.3° | 146.1° |
CAZ | CBA | NBD | H6 | 179.7° | 33.9° |
CAZ | CBA | CBB | H7 | 179.6° | 179.8° |
CBA | CAZ | CAY | H10 | 179.5° | 179.8° |
OBG | CBE | NBD | CBA | 0.6° | 4.8° |
OBG | CBE | NBD | CBF | 179.9° | 180.0° |
OBG | CBE | CBF | H4 | 26.9° | 120.0° |
OBG | CBE | CBF | H5 | 93.1° | 120.0° |
OBG | CBE | NBD | H6 | 179.4° | 175.2° |
CBC | CBB | CBA | H7 | 180.0° | 180.0° |
CBC | CBB | CBA | NBD | 179.8° | 180.0° |
CBB | CBA | NBD | CBE | 179.1° | 34.2° |
CBB | CBA | NBD | H6 | 0.9° | 145.8° |
CBA | CBB | CBC | H8 | 179.2° | 180.0° |
CBB | CBA | CAZ | H9 | 179.9° | 180.0° |
CBA | NBD | CBE | H6 | 180.0° | 180.0° |
CBA | NBD | CBE | CBF | 179.3° | 175.3° |
NBD | CBA | CBB | H7 | 0.1° | 0.0° |
NBD | CBA | CAZ | H9 | 0.4° | 0.2° |
NBD | CBE | CBF | H4 | 153.0° | 60.0° |
NBD | CBE | CBF | H5 | 87.0° | 60.0° |
CBE | CBF | CBH | H1 | 180.0° | 60.0° |
CBE | CBF | CBH | H2 | 60.0° | 60.0° |
CBE | CBF | CBH | H3 | 60.0° | 180.0° |
CBE | CBF | H4 | H5 | 120.0° | 120.0° |
CBF | CBE | NBD | H6 | 0.7° | 4.8° |
H1 | CBH | H2 | H3 | 120.0° | 120.1° |
H1 | CBH | CBF | H4 | 60.0° | 60.0° |
H1 | CBH | CBF | H5 | 60.0° | 180.0° |
H2 | CBH | CBF | H4 | 60.0° | 180.0° |
H2 | CBH | CBF | H5 | NaN° | 60.0° |
H3 | CBH | CBF | H4 | 180.0° | 60.1° |
H3 | CBH | CBF | H5 | 60.0° | 60.0° |
H7 | CBB | CBC | H8 | 0.8° | 0.0° |
H9 | CAZ | CAY | H10 | 0.4° | 0.2° |
H18 | CAT | H19 | H20 | 120.0° | 120.0° |
H22 | CAV | H23 | H24 | 120.0° | 120.0° |