KFA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAE | PAA | doub | 1.48Å | 1.68Å | |
N1 | C2 | doub | 1.31Å | 1.41Å | Aromatic |
N1 | C6 | sing | 1.34Å | 1.36Å | Aromatic |
C2 | N3 | sing | 1.32Å | 1.39Å | Aromatic |
SAN | C6 | sing | 1.76Å | 1.68Å | Aromatic |
SAN | CAM | sing | 1.75Å | 1.75Å | Aromatic |
C6 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
N3 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
C5 | C4 | sing | 1.42Å | 1.37Å | Aromatic |
C5 | CAL | sing | 1.45Å | 1.40Å | Aromatic |
PAA | OAU | sing | 1.61Å | 1.62Å | |
PAA | OAD | sing | 1.61Å | 1.49Å | |
PAA | CAC | sing | 1.82Å | 1.90Å | |
CAM | CAO | sing | 1.48Å | 1.37Å | |
CAM | CAL | doub | 1.33Å | 1.37Å | Aromatic |
C4 | NAB | sing | 1.38Å | 1.34Å | |
CAT | CAO | doub | 1.40Å | 1.42Å | Aromatic |
CAT | CAS | sing | 1.38Å | 1.41Å | Aromatic |
CAO | CAP | sing | 1.40Å | 1.42Å | Aromatic |
CAP | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
CAS | CAR | doub | 1.38Å | 1.40Å | Aromatic |
CAQ | CAR | sing | 1.38Å | 1.40Å | Aromatic |
CAR | CAW | sing | 1.51Å | 1.40Å | |
NAB | CAC | sing | 1.47Å | 1.48Å | |
CAC | CAV | sing | 1.53Å | 1.56Å | |
CAV | CAX | sing | 1.51Å | 1.44Å | |
CAX | CBC | doub | 1.38Å | 1.40Å | Aromatic |
CAX | CAY | sing | 1.38Å | 1.42Å | Aromatic |
CBC | CBB | sing | 1.38Å | 1.40Å | Aromatic |
CAY | CAZ | doub | 1.38Å | 1.40Å | Aromatic |
CBB | CBA | doub | 1.38Å | 1.40Å | Aromatic |
CAZ | CBA | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H1 | sing | 1.08Å | 1.08Å | |
CAP | H2 | sing | 1.08Å | 1.08Å | |
CAQ | H3 | sing | 1.08Å | 1.08Å | |
CAW | H4 | sing | 1.09Å | 1.10Å | |
CAW | H5 | sing | 1.09Å | 1.10Å | |
CAW | H6 | sing | 1.09Å | 1.10Å | |
CAS | H7 | sing | 1.08Å | 1.08Å | |
CAT | H8 | sing | 1.08Å | 1.08Å | |
CAL | H9 | sing | 1.08Å | 1.08Å | |
NAB | H11 | sing | 0.97Å | 1.00Å | |
CAC | H12 | sing | 1.09Å | 1.10Å | |
OAU | H13 | sing | 0.97Å | 0.95Å | |
OAD | H14 | sing | 0.97Å | 0.95Å | |
CAV | H15 | sing | 1.09Å | 1.10Å | |
CAV | H16 | sing | 1.09Å | 1.10Å | |
CAY | H17 | sing | 1.08Å | 1.08Å | |
CAZ | H18 | sing | 1.08Å | 1.08Å | |
CBA | H19 | sing | 1.08Å | 1.08Å | |
CBB | H20 | sing | 1.08Å | 1.08Å | |
CBC | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAE | PAA | OAU | 104.6° | 109.5° |
OAE | PAA | OAD | 116.4° | 109.4° |
OAE | PAA | CAC | 105.4° | 109.5° |
C2 | N1 | C6 | 121.2° | 121.1° |
N1 | C2 | N3 | 116.6° | 122.2° |
N1 | C2 | H1 | 121.7° | 119.0° |
N1 | C6 | SAN | 129.2° | 131.1° |
N1 | C6 | C5 | 123.0° | 119.1° |
C2 | N3 | C4 | 119.1° | 121.2° |
N3 | C2 | H1 | 121.7° | 118.8° |
C6 | SAN | CAM | 96.5° | 92.2° |
SAN | C6 | C5 | 107.8° | 109.8° |
SAN | CAM | CAO | 122.6° | 124.3° |
SAN | CAM | CAL | 105.7° | 111.2° |
C6 | C5 | C4 | 115.0° | 117.5° |
C6 | C5 | CAL | 115.0° | 112.1° |
N3 | C4 | C5 | 125.0° | 118.9° |
N3 | C4 | NAB | 119.2° | 120.6° |
C4 | C5 | CAL | 130.0° | 130.4° |
C5 | C4 | NAB | 115.8° | 120.5° |
C5 | CAL | CAM | 115.0° | 114.6° |
C5 | CAL | H9 | 122.5° | 122.7° |
OAU | PAA | OAD | 112.0° | 109.5° |
OAU | PAA | CAC | 105.7° | 109.5° |
PAA | OAU | H13 | 109.5° | 114.0° |
OAD | PAA | CAC | 111.9° | 109.5° |
PAA | OAD | H14 | 109.5° | 114.0° |
PAA | CAC | NAB | 105.7° | 109.5° |
PAA | CAC | CAV | 116.2° | 109.5° |
PAA | CAC | H12 | 105.5° | 109.5° |
CAO | CAM | CAL | 131.6° | 124.4° |
CAM | CAO | CAT | 120.7° | 120.2° |
CAM | CAO | CAP | 122.5° | 120.1° |
CAM | CAL | H9 | 122.5° | 122.7° |
C4 | NAB | CAC | 122.3° | 120.0° |
C4 | NAB | H11 | 106.2° | 120.0° |
CAO | CAT | CAS | 121.4° | 119.9° |
CAT | CAO | CAP | 116.6° | 119.7° |
CAO | CAT | H8 | 119.3° | 120.0° |
CAT | CAS | CAR | 120.6° | 120.2° |
CAT | CAS | H7 | 119.7° | 119.9° |
CAS | CAT | H8 | 119.3° | 120.1° |
CAO | CAP | CAQ | 121.8° | 119.8° |
CAO | CAP | H2 | 119.1° | 120.1° |
CAP | CAQ | CAR | 120.6° | 120.1° |
CAQ | CAP | H2 | 119.1° | 120.1° |
CAP | CAQ | H3 | 119.7° | 119.9° |
CAS | CAR | CAQ | 118.9° | 120.3° |
CAS | CAR | CAW | 121.7° | 119.9° |
CAR | CAS | H7 | 119.7° | 119.9° |
CAQ | CAR | CAW | 119.4° | 119.8° |
CAR | CAQ | H3 | 119.7° | 119.9° |
CAR | CAW | H4 | 109.5° | 109.5° |
CAR | CAW | H5 | 109.5° | 109.4° |
CAR | CAW | H6 | 109.5° | 109.5° |
NAB | CAC | CAV | 110.2° | 109.4° |
CAC | NAB | H11 | 106.1° | 120.0° |
NAB | CAC | H12 | 110.1° | 109.5° |
CAC | CAV | CAX | 110.1° | 109.5° |
CAV | CAC | H12 | 109.0° | 109.4° |
CAC | CAV | H15 | 109.3° | 109.5° |
CAC | CAV | H16 | 109.3° | 109.5° |
CAV | CAX | CBC | 120.4° | 120.0° |
CAV | CAX | CAY | 121.7° | 120.0° |
CAX | CAV | H15 | 109.3° | 109.5° |
CAX | CAV | H16 | 109.3° | 109.5° |
CBC | CAX | CAY | 117.9° | 120.0° |
CAX | CBC | CBB | 119.4° | 120.0° |
CAX | CBC | H21 | 120.3° | 120.1° |
CAX | CAY | CAZ | 122.7° | 120.0° |
CAX | CAY | H17 | 118.7° | 120.0° |
CBC | CBB | CBA | 121.6° | 120.0° |
CBC | CBB | H20 | 119.2° | 120.0° |
CBB | CBC | H21 | 120.3° | 119.9° |
CAY | CAZ | CBA | 118.5° | 120.0° |
CAZ | CAY | H17 | 118.7° | 120.0° |
CAY | CAZ | H18 | 120.7° | 120.0° |
CBB | CBA | CAZ | 119.8° | 120.0° |
CBB | CBA | H19 | 120.1° | 120.0° |
CBA | CBB | H20 | 119.2° | 120.0° |
CBA | CAZ | H18 | 120.8° | 120.0° |
CAZ | CBA | H19 | 120.1° | 120.0° |
H4 | CAW | H5 | 109.4° | 109.4° |
H4 | CAW | H6 | 109.5° | 109.5° |
H5 | CAW | H6 | 109.5° | 109.5° |
H15 | CAV | H16 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAE | PAA | OAU | OAD | 127.0° | 120.0° |
OAE | PAA | OAU | CAC | 111.0° | 120.0° |
OAE | PAA | OAD | CAC | 121.3° | 120.0° |
OAE | PAA | CAC | NAB | 68.3° | 65.1° |
OAE | PAA | CAC | CAV | 169.2° | 54.8° |
OAE | PAA | CAC | H12 | 48.4° | 174.8° |
OAE | PAA | OAU | H13 | 0.0° | 60.0° |
OAE | PAA | OAD | H14 | 0.0° | 54.6° |
N1 | C2 | N3 | H1 | 180.0° | 180.0° |
C2 | N1 | C6 | SAN | 179.4° | 180.0° |
C2 | N1 | C6 | C5 | 0.2° | 0.1° |
N1 | C2 | N3 | C4 | 0.1° | 0.0° |
C6 | N1 | C2 | N3 | 0.1° | 0.1° |
N1 | C6 | SAN | C5 | 179.6° | 180.0° |
N1 | C6 | SAN | CAM | 179.1° | 180.0° |
N1 | C6 | C5 | C4 | 0.6° | 0.0° |
N1 | C6 | C5 | CAL | 180.0° | 179.7° |
C6 | N1 | C2 | H1 | 179.9° | 180.0° |
C2 | N3 | C4 | C5 | 0.6° | 0.1° |
C2 | N3 | C4 | NAB | 179.7° | 179.7° |
SAN | C6 | C5 | C4 | 179.0° | 179.9° |
SAN | C6 | C5 | CAL | 0.4° | 0.3° |
C6 | SAN | CAM | CAO | 177.1° | 179.8° |
C6 | SAN | CAM | CAL | 1.8° | 0.3° |
CAM | SAN | C6 | C5 | 1.3° | 0.0° |
SAN | CAM | CAL | C5 | 1.9° | 0.5° |
SAN | CAM | CAO | CAL | 173.9° | 179.5° |
SAN | CAM | CAO | CAT | 17.4° | 0.5° |
SAN | CAM | CAO | CAP | 157.6° | 179.0° |
SAN | CAM | CAL | H9 | 178.1° | 179.7° |
C6 | C5 | C4 | N3 | 0.8° | 0.1° |
C6 | C5 | C4 | CAL | 179.3° | 179.6° |
C6 | C5 | CAL | CAM | 1.1° | 0.5° |
C6 | C5 | C4 | NAB | 180.0° | 179.7° |
C6 | C5 | CAL | H9 | 178.9° | 179.7° |
N3 | C4 | C5 | NAB | 179.2° | 179.8° |
N3 | C4 | C5 | CAL | 179.9° | 179.7° |
N3 | C4 | NAB | CAC | 6.6° | 0.2° |
C4 | N3 | C2 | H1 | 180.0° | 180.0° |
N3 | C4 | NAB | H11 | 128.4° | 179.8° |
C4 | C5 | CAL | CAM | 179.6° | 179.9° |
C5 | C4 | NAB | CAC | 172.6° | 180.0° |
C4 | C5 | CAL | H9 | 0.4° | 0.1° |
C5 | C4 | NAB | H11 | 50.8° | 0.1° |
C5 | CAL | CAM | CAO | 176.5° | 179.9° |
C5 | CAL | CAM | H9 | 180.0° | 179.8° |
CAL | C5 | C4 | NAB | 0.7° | 0.1° |
OAU | PAA | OAD | CAC | 118.4° | 120.0° |
OAU | PAA | CAC | NAB | 42.1° | 54.9° |
OAU | PAA | CAC | CAV | 80.4° | 174.8° |
OAU | PAA | CAC | H12 | 158.8° | 65.2° |
OAU | PAA | OAD | H14 | 120.3° | 174.6° |
OAD | PAA | CAC | NAB | 164.2° | 174.9° |
OAD | PAA | CAC | CAV | 41.7° | 65.2° |
OAD | PAA | CAC | H12 | 79.1° | 54.8° |
OAD | PAA | OAU | H13 | 127.0° | 180.0° |
PAA | CAC | NAB | C4 | 135.8° | 105.0° |
PAA | CAC | NAB | CAV | 126.3° | 120.0° |
PAA | CAC | NAB | H12 | 113.5° | 120.1° |
PAA | CAC | CAV | H12 | 118.9° | 120.0° |
PAA | CAC | CAV | CAX | 174.9° | 174.8° |
PAA | CAC | NAB | H11 | 102.5° | 75.0° |
CAC | PAA | OAU | H13 | 111.0° | 60.0° |
CAC | PAA | OAD | H14 | 121.3° | 65.4° |
PAA | CAC | CAV | H15 | 54.8° | 65.2° |
PAA | CAC | CAV | H16 | 65.0° | 54.8° |
CAM | CAO | CAT | CAP | 175.3° | 179.5° |
CAM | CAO | CAT | CAS | 177.2° | 180.0° |
CAM | CAO | CAP | CAQ | 176.7° | 179.9° |
CAM | CAO | CAP | H2 | 3.3° | 0.3° |
CAM | CAO | CAT | H8 | 2.8° | 0.5° |
CAO | CAM | CAL | H9 | 3.5° | 0.2° |
CAL | CAM | CAO | CAT | 168.7° | 180.0° |
CAL | CAM | CAO | CAP | 16.3° | 0.5° |
C4 | NAB | CAC | H11 | 121.8° | 180.0° |
C4 | NAB | CAC | CAV | 97.9° | 135.0° |
C4 | NAB | CAC | H12 | 22.3° | 15.1° |
CAO | CAT | CAS | H8 | 180.0° | 179.4° |
CAT | CAO | CAP | CAQ | 1.5° | 0.6° |
CAO | CAT | CAS | CAR | 1.4° | 0.3° |
CAT | CAO | CAP | H2 | 178.5° | 179.7° |
CAO | CAT | CAS | H7 | 178.6° | 179.7° |
CAS | CAT | CAO | CAP | 1.9° | 0.6° |
CAT | CAS | CAR | H7 | 180.0° | 180.0° |
CAT | CAS | CAR | CAQ | 0.3° | 0.1° |
CAT | CAS | CAR | CAW | 179.6° | 180.0° |
CAO | CAP | CAQ | H2 | 180.0° | 179.7° |
CAO | CAP | CAQ | CAR | 0.5° | 0.3° |
CAO | CAP | CAQ | H3 | 179.5° | 179.8° |
CAP | CAO | CAT | H8 | 178.1° | 180.0° |
CAP | CAQ | CAR | CAS | 0.1° | 0.1° |
CAP | CAQ | CAR | H3 | 180.0° | 179.9° |
CAP | CAQ | CAR | CAW | 180.0° | 180.0° |
CAS | CAR | CAQ | CAW | 179.9° | 179.9° |
CAS | CAR | CAQ | H3 | 179.9° | 180.0° |
CAS | CAR | CAW | H4 | 90.0° | 89.9° |
CAS | CAR | CAW | H5 | 150.1° | 30.0° |
CAS | CAR | CAW | H6 | 30.0° | 150.0° |
CAR | CAS | CAT | H8 | 178.6° | 179.8° |
CAR | CAQ | CAP | H2 | 179.5° | 180.0° |
CAQ | CAR | CAW | H4 | 89.9° | 90.0° |
CAQ | CAR | CAW | H5 | 30.0° | 150.1° |
CAQ | CAR | CAW | H6 | 150.1° | 30.1° |
CAQ | CAR | CAS | H7 | 179.6° | 179.9° |
CAW | CAR | CAQ | H3 | 0.0° | 0.1° |
CAR | CAW | H4 | H5 | 120.0° | 120.0° |
CAR | CAW | H4 | H6 | 120.0° | 120.1° |
CAR | CAW | H5 | H6 | 120.0° | 120.0° |
CAW | CAR | CAS | H7 | 0.5° | 0.0° |
NAB | CAC | CAV | H12 | 120.9° | 120.0° |
NAB | CAC | CAV | CAX | 54.8° | 65.2° |
NAB | CAC | CAV | H15 | 65.3° | 54.8° |
NAB | CAC | CAV | H16 | 174.9° | 174.8° |
CAC | CAV | CAX | H15 | 120.1° | 120.0° |
CAC | CAV | CAX | H16 | 120.1° | 120.0° |
CAC | CAV | CAX | CBC | 92.9° | 95.4° |
CAC | CAV | CAX | CAY | 86.8° | 84.3° |
CAV | CAC | NAB | H11 | 23.8° | 45.0° |
CAC | CAV | H15 | H16 | 119.7° | 120.0° |
CAV | CAX | CBC | CAY | 179.7° | 179.7° |
CAV | CAX | CBC | CBB | 179.4° | 179.8° |
CAV | CAX | CAY | CAZ | 179.3° | 180.0° |
CAX | CAV | CAC | H12 | 66.2° | 54.8° |
CAX | CAV | H15 | H16 | 119.7° | 120.0° |
CAV | CAX | CAY | H17 | 0.7° | 0.0° |
CAV | CAX | CBC | H21 | 0.6° | 0.0° |
CAX | CBC | CBB | H21 | 180.0° | 179.7° |
CBC | CAX | CAY | CAZ | 0.4° | 0.3° |
CAX | CBC | CBB | CBA | 0.3° | 0.5° |
CBC | CAX | CAV | H15 | 147.0° | 24.6° |
CBC | CAX | CAV | H16 | 27.2° | 144.6° |
CBC | CAX | CAY | H17 | 179.6° | 179.7° |
CAX | CBC | CBB | H20 | 179.7° | 179.7° |
CAY | CAX | CBC | CBB | 0.3° | 0.5° |
CAX | CAY | CAZ | H17 | 180.0° | 180.0° |
CAX | CAY | CAZ | CBA | 0.1° | 0.0° |
CAY | CAX | CAV | H15 | 33.4° | 155.7° |
CAY | CAX | CAV | H16 | 153.2° | 35.7° |
CAX | CAY | CAZ | H18 | 179.9° | 179.9° |
CAY | CAX | CBC | H21 | 179.7° | 179.7° |
CBC | CBB | CBA | H20 | 180.0° | 179.8° |
CBC | CBB | CBA | CAZ | 0.8° | 0.2° |
CBC | CBB | CBA | H19 | 179.2° | 179.8° |
CAY | CAZ | CBA | CBB | 0.7° | 0.0° |
CAY | CAZ | CBA | H18 | 180.0° | 179.9° |
CAY | CAZ | CBA | H19 | 179.3° | 179.9° |
CBB | CBA | CAZ | H19 | 180.0° | 179.9° |
CBB | CBA | CAZ | H18 | 179.3° | 179.9° |
CBA | CBB | CBC | H21 | 179.7° | 179.8° |
CBA | CAZ | CAY | H17 | 179.9° | 180.0° |
CAZ | CBA | CBB | H20 | 179.2° | 180.0° |
H2 | CAP | CAQ | H3 | 0.5° | 0.1° |
H4 | CAW | H5 | H6 | 120.0° | 120.0° |
H7 | CAS | CAT | H8 | 1.4° | 0.2° |
H11 | NAB | CAC | H12 | 144.1° | 164.9° |
H12 | CAC | CAV | H15 | 173.7° | 174.8° |
H12 | CAC | CAV | H16 | 53.9° | 65.2° |
H17 | CAY | CAZ | H18 | 0.1° | 0.1° |
H18 | CAZ | CBA | H19 | 0.7° | 0.0° |
H19 | CBA | CBB | H20 | 0.8° | 0.1° |
H20 | CBB | CBC | H21 | 0.3° | 0.0° |