8QC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAR | CAQ | sing | 1.38Å | 1.37Å | Aromatic |
CAR | CAS | doub | 1.38Å | 1.38Å | Aromatic |
CAQ | CAP | doub | 1.39Å | 1.41Å | Aromatic |
CAW | OAU | sing | 1.43Å | 1.45Å | |
BRAV | CAS | sing | 1.89Å | 1.86Å | |
CAY | NAJ | sing | 1.46Å | 1.50Å | |
CAS | CAT | sing | 1.38Å | 1.37Å | Aromatic |
CAP | OAU | sing | 1.36Å | 1.36Å | |
CAP | CAO | sing | 1.39Å | 1.40Å | Aromatic |
CAT | CAO | doub | 1.38Å | 1.38Å | Aromatic |
NAJ | CAA | sing | 1.40Å | 1.35Å | |
CAO | SAL | sing | 1.76Å | 1.71Å | |
CAF | CAA | sing | 1.38Å | 1.37Å | Aromatic |
CAF | CAE | doub | 1.39Å | 1.32Å | Aromatic |
CAA | CAB | doub | 1.40Å | 1.43Å | Aromatic |
CAE | OAI | sing | 1.35Å | 1.37Å | Aromatic |
CAE | CAD | sing | 1.41Å | 1.37Å | Aromatic |
SAL | OAN | doub | 1.42Å | 1.45Å | |
SAL | NAK | sing | 1.66Å | 1.70Å | |
SAL | OAM | doub | 1.42Å | 1.49Å | |
OAI | NAH | sing | 1.41Å | 1.50Å | Aromatic |
CAB | NAK | sing | 1.40Å | 1.40Å | |
CAB | CAC | sing | 1.38Å | 1.42Å | Aromatic |
CAD | CAC | doub | 1.40Å | 1.34Å | Aromatic |
CAD | CAG | sing | 1.46Å | 1.37Å | Aromatic |
NAH | CAG | doub | 1.30Å | 1.33Å | Aromatic |
CAG | CAX | sing | 1.51Å | 1.49Å | |
CAW | H1 | sing | 1.09Å | 1.10Å | |
CAW | H2 | sing | 1.09Å | 1.10Å | |
CAW | H3 | sing | 1.09Å | 1.10Å | |
CAQ | H4 | sing | 1.08Å | 1.08Å | |
CAR | H5 | sing | 1.08Å | 1.08Å | |
CAT | H6 | sing | 1.08Å | 1.08Å | |
NAK | H7 | sing | 0.97Å | 1.00Å | |
CAC | H8 | sing | 1.08Å | 1.08Å | |
CAX | H9 | sing | 1.09Å | 1.10Å | |
CAX | H10 | sing | 1.09Å | 1.10Å | |
CAX | H11 | sing | 1.09Å | 1.10Å | |
CAF | H12 | sing | 1.08Å | 1.08Å | |
NAJ | H13 | sing | 0.97Å | 1.00Å | |
CAY | H14 | sing | 1.09Å | 1.10Å | |
CAY | H15 | sing | 1.09Å | 1.10Å | |
CAY | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAQ | CAR | CAS | 120.0° | 120.0° |
CAR | CAQ | CAP | 120.7° | 120.0° |
CAR | CAQ | H4 | 119.6° | 120.0° |
CAQ | CAR | H5 | 120.0° | 120.0° |
CAR | CAS | BRAV | 118.2° | 119.9° |
CAR | CAS | CAT | 120.9° | 120.1° |
CAS | CAR | H5 | 120.0° | 120.0° |
CAQ | CAP | OAU | 122.3° | 120.1° |
CAQ | CAP | CAO | 117.9° | 119.9° |
CAP | CAQ | H4 | 119.7° | 120.0° |
CAW | OAU | CAP | 117.7° | 117.0° |
OAU | CAW | H1 | 109.5° | 109.5° |
OAU | CAW | H2 | 109.5° | 109.5° |
OAU | CAW | H3 | 109.5° | 109.4° |
BRAV | CAS | CAT | 120.9° | 120.0° |
CAY | NAJ | CAA | 121.8° | 120.0° |
CAY | NAJ | H13 | 106.3° | 120.0° |
NAJ | CAY | H14 | 109.5° | 109.5° |
NAJ | CAY | H15 | 109.5° | 109.4° |
NAJ | CAY | H16 | 109.5° | 109.4° |
CAS | CAT | CAO | 119.8° | 120.0° |
CAS | CAT | H6 | 120.1° | 120.0° |
OAU | CAP | CAO | 119.8° | 120.0° |
CAP | CAO | CAT | 120.7° | 120.0° |
CAP | CAO | SAL | 123.5° | 120.0° |
CAT | CAO | SAL | 115.8° | 120.0° |
CAO | CAT | H6 | 120.1° | 120.0° |
NAJ | CAA | CAF | 121.6° | 119.8° |
NAJ | CAA | CAB | 119.8° | 119.8° |
CAA | NAJ | H13 | 106.3° | 120.0° |
CAO | SAL | OAN | 109.7° | 106.4° |
CAO | SAL | NAK | 109.1° | 107.2° |
CAO | SAL | OAM | 109.5° | 106.4° |
CAA | CAF | CAE | 120.2° | 120.0° |
CAF | CAA | CAB | 118.6° | 120.4° |
CAA | CAF | H12 | 119.9° | 120.0° |
CAF | CAE | OAI | 127.0° | 133.2° |
CAF | CAE | CAD | 123.4° | 119.7° |
CAE | CAF | H12 | 119.9° | 120.0° |
CAA | CAB | NAK | 117.4° | 119.9° |
CAA | CAB | CAC | 118.4° | 120.1° |
OAI | CAE | CAD | 109.5° | 107.1° |
CAE | OAI | NAH | 106.4° | 109.3° |
CAE | CAD | CAC | 119.1° | 120.0° |
CAE | CAD | CAG | 106.8° | 106.4° |
OAN | SAL | NAK | 107.6° | 106.4° |
OAN | SAL | OAM | 109.6° | 123.2° |
NAK | SAL | OAM | 111.3° | 106.4° |
SAL | NAK | CAB | 121.5° | 120.0° |
SAL | NAK | H7 | 106.4° | 119.9° |
OAI | NAH | CAG | 103.8° | 109.7° |
NAK | CAB | CAC | 124.2° | 120.0° |
CAB | NAK | H7 | 106.4° | 120.1° |
CAB | CAC | CAD | 120.2° | 119.7° |
CAB | CAC | H8 | 119.9° | 120.1° |
CAC | CAD | CAG | 134.1° | 133.6° |
CAD | CAC | H8 | 119.9° | 120.2° |
CAD | CAG | NAH | 113.4° | 107.5° |
CAD | CAG | CAX | 128.5° | 126.3° |
NAH | CAG | CAX | 118.1° | 126.3° |
CAG | CAX | H9 | 109.5° | 109.5° |
CAG | CAX | H10 | 109.4° | 109.5° |
CAG | CAX | H11 | 109.5° | 109.4° |
H1 | CAW | H2 | 109.5° | 109.5° |
H1 | CAW | H3 | 109.5° | 109.4° |
H2 | CAW | H3 | 109.5° | 109.5° |
H9 | CAX | H10 | 109.5° | 109.5° |
H9 | CAX | H11 | 109.5° | 109.5° |
H10 | CAX | H11 | 109.5° | 109.5° |
H14 | CAY | H15 | 109.5° | 109.5° |
H14 | CAY | H16 | 109.5° | 109.5° |
H15 | CAY | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAQ | CAR | CAS | H5 | 180.0° | 179.9° |
CAR | CAQ | CAP | H4 | 180.0° | 180.0° |
CAQ | CAR | CAS | BRAV | 178.9° | 180.0° |
CAQ | CAR | CAS | CAT | 0.3° | 0.1° |
CAR | CAQ | CAP | OAU | 178.7° | 180.0° |
CAR | CAQ | CAP | CAO | 1.5° | 0.2° |
CAS | CAR | CAQ | CAP | 0.6° | 0.1° |
CAR | CAS | BRAV | CAT | 178.6° | 179.9° |
CAR | CAS | CAT | CAO | 0.8° | 0.2° |
CAS | CAR | CAQ | H4 | 179.4° | 179.9° |
CAR | CAS | CAT | H6 | 179.2° | 180.0° |
CAQ | CAP | OAU | CAW | 1.3° | 0.2° |
CAQ | CAP | OAU | CAO | 179.8° | 179.8° |
CAQ | CAP | CAO | CAT | 2.0° | 0.4° |
CAQ | CAP | CAO | SAL | 179.2° | 179.7° |
CAP | CAQ | CAR | H5 | 179.4° | 180.0° |
CAW | OAU | CAP | CAO | 178.6° | 180.0° |
OAU | CAW | H1 | H2 | 120.0° | 120.0° |
OAU | CAW | H1 | H3 | 120.0° | 119.9° |
OAU | CAW | H2 | H3 | 120.0° | 120.0° |
BRAV | CAS | CAT | CAO | 179.4° | 179.8° |
BRAV | CAS | CAR | H5 | 1.1° | 0.1° |
BRAV | CAS | CAT | H6 | 0.6° | 0.0° |
CAY | NAJ | CAA | H13 | 121.7° | 180.0° |
CAY | NAJ | CAA | CAF | 29.0° | 0.0° |
CAY | NAJ | CAA | CAB | 152.8° | 179.4° |
NAJ | CAY | H14 | H15 | 120.0° | 120.0° |
NAJ | CAY | H14 | H16 | 120.0° | 120.0° |
NAJ | CAY | H15 | H16 | 120.0° | 119.9° |
CAS | CAT | CAO | CAP | 1.7° | 0.4° |
CAS | CAT | CAO | H6 | 180.0° | 179.8° |
CAS | CAT | CAO | SAL | 179.4° | 179.7° |
CAT | CAS | CAR | H5 | 179.8° | 180.0° |
OAU | CAP | CAO | CAT | 178.2° | 179.7° |
OAU | CAP | CAO | SAL | 0.7° | 0.1° |
CAP | OAU | CAW | H1 | 180.0° | 180.0° |
CAP | OAU | CAW | H2 | 60.0° | 59.9° |
CAP | OAU | CAW | H3 | 60.0° | 60.1° |
OAU | CAP | CAQ | H4 | 1.3° | 0.0° |
CAP | CAO | CAT | SAL | 178.9° | 179.8° |
CAP | CAO | SAL | OAN | 53.6° | 176.6° |
CAP | CAO | SAL | NAK | 64.1° | 63.0° |
CAP | CAO | SAL | OAM | 173.9° | 50.5° |
CAO | CAP | CAQ | H4 | 178.5° | 179.8° |
CAP | CAO | CAT | H6 | 178.4° | 179.8° |
CAT | CAO | SAL | OAN | 125.3° | 3.6° |
CAT | CAO | SAL | NAK | 117.0° | 117.1° |
CAT | CAO | SAL | OAM | 5.0° | 129.3° |
NAJ | CAA | CAF | CAB | 178.2° | 179.5° |
NAJ | CAA | CAF | CAE | 178.5° | 180.0° |
NAJ | CAA | CAB | NAK | 1.3° | 0.3° |
NAJ | CAA | CAB | CAC | 179.5° | 180.0° |
NAJ | CAA | CAF | H12 | 1.5° | 0.5° |
CAA | NAJ | CAY | H14 | 180.0° | 60.0° |
CAA | NAJ | CAY | H15 | 60.0° | 60.0° |
CAA | NAJ | CAY | H16 | 60.0° | 180.0° |
CAO | SAL | OAN | NAK | 118.6° | 114.1° |
CAO | SAL | OAN | OAM | 120.3° | 123.0° |
CAO | SAL | NAK | OAM | 120.9° | 113.5° |
CAO | SAL | NAK | CAB | 63.1° | 68.2° |
SAL | CAO | CAT | H6 | 0.6° | 0.1° |
CAO | SAL | NAK | H7 | 175.2° | 111.8° |
CAA | CAF | CAE | H12 | 180.0° | 179.5° |
CAA | CAF | CAE | OAI | 178.8° | 179.7° |
CAA | CAF | CAE | CAD | 2.6° | 0.3° |
CAF | CAA | CAB | NAK | 176.9° | 179.7° |
CAF | CAA | CAB | CAC | 2.3° | 0.5° |
CAF | CAA | NAJ | H13 | 150.7° | 180.0° |
CAE | CAF | CAA | CAB | 3.3° | 0.6° |
CAF | CAE | OAI | CAD | 178.7° | 180.0° |
CAF | CAE | OAI | NAH | 179.9° | 180.0° |
CAF | CAE | CAD | CAC | 0.7° | 0.0° |
CAF | CAE | CAD | CAG | 179.0° | 180.0° |
CAA | CAB | NAK | SAL | 111.7° | 149.8° |
CAA | CAB | NAK | CAC | 179.1° | 179.7° |
CAA | CAB | CAC | CAD | 0.5° | 0.2° |
CAA | CAB | NAK | H7 | 126.6° | 30.2° |
CAA | CAB | CAC | H8 | 179.5° | 179.8° |
CAB | CAA | CAF | H12 | 176.7° | 180.0° |
CAB | CAA | NAJ | H13 | 31.1° | 0.5° |
OAI | CAE | CAD | CAC | 179.5° | 180.0° |
OAI | CAE | CAD | CAG | 0.2° | 0.0° |
CAE | OAI | NAH | CAG | 1.6° | 0.0° |
OAI | CAE | CAF | H12 | 1.2° | 0.2° |
CAD | CAE | OAI | NAH | 1.1° | 0.0° |
CAE | CAD | CAC | CAB | 0.3° | 0.0° |
CAE | CAD | CAC | CAG | 179.6° | 179.9° |
CAE | CAD | CAG | NAH | 1.0° | 0.0° |
CAE | CAD | CAG | CAX | 180.0° | 180.0° |
CAE | CAD | CAC | H8 | 179.7° | 180.0° |
CAD | CAE | CAF | H12 | 177.4° | 179.7° |
OAN | SAL | NAK | OAM | 120.1° | 132.9° |
OAN | SAL | NAK | CAB | 177.9° | 45.4° |
OAN | SAL | NAK | H7 | 56.2° | 134.6° |
SAL | NAK | CAB | H7 | 121.7° | 180.0° |
SAL | NAK | CAB | CAC | 69.2° | 30.5° |
OAM | SAL | NAK | CAB | 57.8° | 178.3° |
OAM | SAL | NAK | H7 | 63.9° | 1.7° |
OAI | NAH | CAG | CAD | 1.6° | 0.0° |
OAI | NAH | CAG | CAX | 179.3° | 180.0° |
NAK | CAB | CAC | CAD | 178.6° | 180.0° |
NAK | CAB | CAC | H8 | 1.4° | 0.0° |
CAB | CAC | CAD | H8 | 180.0° | 180.0° |
CAB | CAC | CAD | CAG | 179.9° | 180.0° |
CAC | CAB | NAK | H7 | 52.5° | 149.5° |
CAC | CAD | CAG | NAH | 179.4° | 180.0° |
CAC | CAD | CAG | CAX | 0.4° | 0.1° |
CAD | CAG | NAH | CAX | 179.1° | 179.9° |
CAG | CAD | CAC | H8 | 0.1° | 0.0° |
CAD | CAG | CAX | H9 | 178.9° | 90.0° |
CAD | CAG | CAX | H10 | 58.9° | 150.0° |
CAD | CAG | CAX | H11 | 61.1° | 30.1° |
NAH | CAG | CAX | H9 | 0.0° | 89.9° |
NAH | CAG | CAX | H10 | 120.0° | 30.1° |
NAH | CAG | CAX | H11 | 120.0° | 150.0° |
CAG | CAX | H9 | H10 | 120.0° | 120.0° |
CAG | CAX | H9 | H11 | 120.0° | 120.0° |
CAG | CAX | H10 | H11 | 120.0° | 119.9° |
H1 | CAW | H2 | H3 | 120.0° | 120.0° |
H4 | CAQ | CAR | H5 | 0.6° | 0.0° |
H9 | CAX | H10 | H11 | 120.0° | 120.0° |
H13 | NAJ | CAY | H14 | 58.3° | 120.0° |
H13 | NAJ | CAY | H15 | 61.7° | 120.0° |
H13 | NAJ | CAY | H16 | 178.3° | 0.1° |
H14 | CAY | H15 | H16 | 120.0° | 120.1° |