6W0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAB | NAU | sing | 1.46Å | 1.45Å | |
CAD | CAF | doub | 1.38Å | 1.38Å | Aromatic |
CAD | CAG | sing | 1.38Å | 1.40Å | Aromatic |
CAE | CAH | doub | 1.33Å | 1.33Å | Aromatic |
CAE | SAN | sing | 1.76Å | 1.64Å | Aromatic |
CAH | CAT | sing | 1.40Å | 1.34Å | Aromatic |
CAI | CAP | doub | 1.38Å | 1.40Å | Aromatic |
CAI | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
CAO | NAL | sing | 1.35Å | 1.36Å | |
CAO | OAC | doub | 1.22Å | 1.23Å | |
CAO | CAR | sing | 1.46Å | 1.33Å | |
CAP | CAK | sing | 1.51Å | 1.41Å | |
CAP | CAF | sing | 1.38Å | 1.40Å | Aromatic |
CAA | OAM | sing | 1.43Å | 1.42Å | |
OAM | CAK | sing | 1.43Å | 1.45Å | |
CAG | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
CAQ | NAL | sing | 1.40Å | 1.35Å | |
CAR | CAJ | doub | 1.38Å | 1.33Å | Aromatic |
CAR | NAU | sing | 1.38Å | 1.32Å | Aromatic |
CAJ | CAS | sing | 1.41Å | 1.32Å | Aromatic |
CAS | SAN | sing | 1.76Å | 1.59Å | Aromatic |
CAS | CAT | doub | 1.38Å | 1.34Å | Aromatic |
CAT | NAU | sing | 1.39Å | 1.33Å | Aromatic |
CAB | H1 | sing | 1.09Å | 1.10Å | |
CAB | H2 | sing | 1.09Å | 1.10Å | |
CAB | H3 | sing | 1.09Å | 1.10Å | |
CAD | H4 | sing | 1.08Å | 1.08Å | |
CAE | H5 | sing | 1.08Å | 1.08Å | |
CAH | H7 | sing | 1.08Å | 1.08Å | |
CAI | H9 | sing | 1.08Å | 1.08Å | |
CAA | H10 | sing | 1.09Å | 1.10Å | |
CAA | H11 | sing | 1.09Å | 1.10Å | |
CAA | H12 | sing | 1.09Å | 1.10Å | |
CAK | H13 | sing | 1.09Å | 1.10Å | |
CAK | H14 | sing | 1.09Å | 1.10Å | |
CAF | H15 | sing | 1.08Å | 1.08Å | |
CAG | H16 | sing | 1.08Å | 1.08Å | |
NAL | H17 | sing | 0.97Å | 1.00Å | |
CAJ | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAB | NAU | CAR | 131.4° | 125.7° |
CAB | NAU | CAT | 120.4° | 125.7° |
NAU | CAB | H1 | 109.5° | 109.5° |
NAU | CAB | H2 | 109.4° | 109.5° |
NAU | CAB | H3 | 109.4° | 109.5° |
CAF | CAD | CAG | 121.4° | 120.1° |
CAD | CAF | CAP | 119.3° | 120.2° |
CAF | CAD | H4 | 119.3° | 120.0° |
CAD | CAF | H15 | 120.3° | 119.9° |
CAD | CAG | CAQ | 120.4° | 119.9° |
CAG | CAD | H4 | 119.3° | 119.9° |
CAD | CAG | H16 | 119.8° | 120.0° |
CAH | CAE | SAN | 108.2° | 110.5° |
CAE | CAH | CAT | 112.9° | 115.7° |
CAH | CAE | H5 | 125.9° | 124.8° |
CAE | CAH | H7 | 123.5° | 122.2° |
CAE | SAN | CAS | 96.3° | 91.3° |
SAN | CAE | H5 | 125.9° | 124.7° |
CAH | CAT | CAS | 113.5° | 113.0° |
CAH | CAT | NAU | 139.6° | 139.6° |
CAT | CAH | H7 | 123.5° | 122.1° |
CAP | CAI | CAQ | 122.1° | 120.0° |
CAI | CAP | CAK | 120.3° | 120.0° |
CAI | CAP | CAF | 118.9° | 120.1° |
CAP | CAI | H9 | 118.9° | 120.1° |
CAI | CAQ | CAG | 117.8° | 119.8° |
CAI | CAQ | NAL | 115.6° | 120.1° |
CAQ | CAI | H9 | 118.9° | 120.0° |
NAL | CAO | OAC | 127.7° | 120.0° |
NAL | CAO | CAR | 112.8° | 120.0° |
CAO | NAL | CAQ | 125.3° | 120.0° |
CAO | NAL | H17 | 117.3° | 120.0° |
OAC | CAO | CAR | 119.2° | 120.0° |
CAO | CAR | CAJ | 122.9° | 125.8° |
CAO | CAR | NAU | 128.1° | 125.8° |
CAK | CAP | CAF | 120.9° | 120.0° |
CAP | CAK | OAM | 110.2° | 109.4° |
CAP | CAK | H13 | 109.3° | 109.5° |
CAP | CAK | H14 | 109.3° | 109.5° |
CAP | CAF | H15 | 120.4° | 120.0° |
CAA | OAM | CAK | 112.1° | 114.0° |
OAM | CAA | H10 | 109.5° | 109.5° |
OAM | CAA | H11 | 109.5° | 109.5° |
OAM | CAA | H12 | 109.5° | 109.4° |
OAM | CAK | H13 | 109.3° | 109.5° |
OAM | CAK | H14 | 109.3° | 109.5° |
CAG | CAQ | NAL | 126.5° | 120.1° |
CAQ | CAG | H16 | 119.8° | 120.0° |
CAQ | NAL | H17 | 117.3° | 120.0° |
CAJ | CAR | NAU | 108.9° | 108.4° |
CAR | CAJ | CAS | 107.2° | 107.5° |
CAR | CAJ | H19 | 126.4° | 126.2° |
CAR | NAU | CAT | 108.2° | 108.6° |
CAJ | CAS | SAN | 142.1° | 142.4° |
CAJ | CAS | CAT | 108.8° | 108.0° |
CAS | CAJ | H19 | 126.4° | 126.2° |
SAN | CAS | CAT | 109.1° | 109.6° |
CAS | CAT | NAU | 106.9° | 107.4° |
H1 | CAB | H2 | 109.5° | 109.5° |
H1 | CAB | H3 | 109.5° | 109.5° |
H2 | CAB | H3 | 109.5° | 109.4° |
H10 | CAA | H11 | 109.5° | 109.5° |
H10 | CAA | H12 | 109.5° | 109.5° |
H11 | CAA | H12 | 109.4° | 109.4° |
H13 | CAK | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAB | NAU | CAT | CAH | 0.0° | 0.0° |
CAB | NAU | CAR | CAO | 2.7° | 0.0° |
CAB | NAU | CAR | CAJ | 179.3° | 180.0° |
CAB | NAU | CAR | CAT | 179.3° | 180.0° |
CAB | NAU | CAT | CAS | 179.6° | 180.0° |
NAU | CAB | H1 | H2 | 120.0° | 120.0° |
NAU | CAB | H1 | H3 | 120.0° | 120.0° |
NAU | CAB | H2 | H3 | 120.0° | 120.0° |
CAF | CAD | CAG | H4 | 180.0° | 179.7° |
CAD | CAF | CAP | CAI | 0.8° | 0.1° |
CAD | CAF | CAP | CAK | 179.4° | 180.0° |
CAD | CAF | CAP | H15 | 180.0° | 179.9° |
CAF | CAD | CAG | CAQ | 0.7° | 0.0° |
CAF | CAD | CAG | H16 | 179.3° | 179.9° |
CAD | CAG | CAQ | CAI | 2.1° | 0.0° |
CAG | CAD | CAF | CAP | 0.8° | 0.0° |
CAD | CAG | CAQ | H16 | 180.0° | 179.9° |
CAD | CAG | CAQ | NAL | 178.2° | 180.0° |
CAG | CAD | CAF | H15 | 179.2° | 179.9° |
CAH | CAE | SAN | H5 | 180.0° | 179.7° |
CAE | CAH | CAT | H7 | 180.0° | 180.0° |
CAH | CAE | SAN | CAS | 0.6° | 0.0° |
CAE | CAH | CAT | CAS | 0.5° | 0.0° |
CAE | CAH | CAT | NAU | 179.9° | 180.0° |
SAN | CAE | CAH | CAT | 0.7° | 0.0° |
CAE | SAN | CAS | CAJ | 179.8° | 180.0° |
CAE | SAN | CAS | CAT | 0.3° | 0.0° |
SAN | CAE | CAH | H7 | 179.3° | 180.0° |
CAH | CAT | NAU | CAR | 179.4° | 180.0° |
CAH | CAT | CAS | CAJ | 179.8° | 180.0° |
CAH | CAT | CAS | SAN | 0.1° | 0.0° |
CAH | CAT | CAS | NAU | 179.7° | 180.0° |
CAT | CAH | CAE | H5 | 179.3° | 179.7° |
CAP | CAI | CAQ | H9 | 180.0° | 180.0° |
CAI | CAP | CAK | CAF | 179.8° | 179.9° |
CAI | CAP | CAK | OAM | 25.6° | 90.0° |
CAP | CAI | CAQ | CAG | 2.1° | 0.0° |
CAP | CAI | CAQ | NAL | 178.6° | 180.0° |
CAI | CAP | CAK | H13 | 145.8° | 150.0° |
CAI | CAP | CAK | H14 | 94.4° | 30.0° |
CAI | CAP | CAF | H15 | 179.2° | 180.0° |
CAI | CAQ | NAL | CAO | 172.6° | 150.6° |
CAQ | CAI | CAP | CAK | 179.2° | 180.0° |
CAQ | CAI | CAP | CAF | 0.6° | 0.1° |
CAI | CAQ | CAG | NAL | 176.1° | 180.0° |
CAI | CAQ | CAG | H16 | 177.9° | 179.9° |
CAI | CAQ | NAL | H17 | 7.4° | 29.5° |
NAL | CAO | OAC | CAR | 173.6° | 180.0° |
CAO | NAL | CAQ | CAG | 3.6° | 29.4° |
CAO | NAL | CAQ | H17 | 180.0° | 179.9° |
NAL | CAO | CAR | CAJ | 41.0° | 5.0° |
NAL | CAO | CAR | NAU | 142.8° | 175.0° |
OAC | CAO | NAL | CAQ | 2.1° | 8.7° |
OAC | CAO | CAR | CAJ | 133.5° | 174.9° |
OAC | CAO | CAR | NAU | 42.6° | 5.1° |
OAC | CAO | NAL | H17 | 177.9° | 171.3° |
CAR | CAO | NAL | CAQ | 171.8° | 171.3° |
CAO | CAR | CAJ | NAU | 176.8° | 180.0° |
CAO | CAR | CAJ | CAS | 178.1° | 180.0° |
CAO | CAR | NAU | CAT | 178.0° | 180.0° |
CAR | CAO | NAL | H17 | 8.2° | 8.8° |
CAO | CAR | CAJ | H19 | 1.9° | 0.0° |
CAP | CAK | OAM | CAA | 172.6° | 180.0° |
CAP | CAK | OAM | H13 | 120.1° | 120.0° |
CAP | CAK | OAM | H14 | 120.1° | 120.0° |
CAK | CAP | CAI | H9 | 0.8° | 0.0° |
CAP | CAK | H13 | H14 | 119.7° | 120.0° |
CAK | CAP | CAF | H15 | 0.6° | 0.1° |
CAF | CAP | CAK | OAM | 154.6° | 90.1° |
CAP | CAF | CAD | H4 | 179.2° | 179.7° |
CAF | CAP | CAI | H9 | 179.4° | 180.0° |
CAF | CAP | CAK | H13 | 34.4° | 30.0° |
CAF | CAP | CAK | H14 | 85.3° | 150.0° |
OAM | CAA | H10 | H11 | 120.0° | 120.0° |
OAM | CAA | H10 | H12 | 120.0° | 120.0° |
OAM | CAA | H11 | H12 | 120.0° | 119.9° |
CAA | OAM | CAK | H13 | 67.3° | 60.0° |
CAA | OAM | CAK | H14 | 52.5° | 60.0° |
CAK | OAM | CAA | H10 | 180.0° | 60.0° |
CAK | OAM | CAA | H11 | 60.0° | 60.1° |
CAK | OAM | CAA | H12 | 60.0° | 180.0° |
OAM | CAK | H13 | H14 | 119.6° | 120.0° |
CAQ | CAG | CAD | H4 | 179.3° | 179.7° |
CAG | CAQ | CAI | H9 | 177.9° | 180.0° |
CAG | CAQ | NAL | H17 | 176.4° | 150.5° |
NAL | CAQ | CAI | H9 | 1.4° | 0.0° |
NAL | CAQ | CAG | H16 | 1.8° | 0.1° |
CAR | CAJ | CAS | H19 | 180.0° | 180.0° |
CAR | CAJ | CAS | SAN | 179.4° | 179.9° |
CAR | CAJ | CAS | CAT | 0.7° | 0.0° |
CAJ | CAR | NAU | CAT | 1.4° | 0.0° |
NAU | CAR | CAJ | CAS | 1.3° | 0.0° |
CAR | NAU | CAT | CAS | 0.9° | 0.0° |
CAR | NAU | CAB | H1 | 180.0° | 83.3° |
CAR | NAU | CAB | H2 | 60.0° | 156.7° |
CAR | NAU | CAB | H3 | 60.0° | 36.7° |
NAU | CAR | CAJ | H19 | 178.7° | 180.0° |
CAJ | CAS | SAN | CAT | 179.9° | 179.9° |
CAJ | CAS | CAT | NAU | 0.1° | 0.0° |
SAN | CAS | CAT | NAU | 179.8° | 180.0° |
CAS | SAN | CAE | H5 | 179.4° | 179.7° |
SAN | CAS | CAJ | H19 | 0.6° | 0.0° |
CAS | CAT | CAH | H7 | 179.5° | 180.0° |
CAT | CAS | CAJ | H19 | 179.3° | 179.9° |
CAT | NAU | CAB | H1 | 0.7° | 96.7° |
CAT | NAU | CAB | H2 | 119.3° | 23.3° |
CAT | NAU | CAB | H3 | 120.7° | 143.3° |
NAU | CAT | CAH | H7 | 0.1° | 0.0° |
H1 | CAB | H2 | H3 | 120.0° | 120.0° |
H4 | CAD | CAF | H15 | 0.8° | 0.4° |
H4 | CAD | CAG | H16 | 0.7° | 0.2° |
H5 | CAE | CAH | H7 | 0.7° | 0.3° |
H10 | CAA | H11 | H12 | 120.0° | 120.0° |