8PU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAS | CAR | doub | 1.38Å | 1.38Å | Aromatic |
CAS | CAT | sing | 1.38Å | 1.36Å | Aromatic |
CAR | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
CAW | OAV | sing | 1.43Å | 1.48Å | |
BRAX | CAT | sing | 1.89Å | 1.89Å | |
CAT | CAU | doub | 1.38Å | 1.41Å | Aromatic |
CAQ | OAV | sing | 1.36Å | 1.36Å | |
CAQ | CAP | doub | 1.39Å | 1.40Å | Aromatic |
CAU | CAP | sing | 1.38Å | 1.36Å | Aromatic |
OAI | CAD | sing | 1.36Å | 1.34Å | |
CAP | SAM | sing | 1.76Å | 1.73Å | |
CAE | CAD | sing | 1.38Å | 1.38Å | Aromatic |
CAE | CAF | doub | 1.39Å | 1.35Å | Aromatic |
CAD | CAC | doub | 1.40Å | 1.41Å | Aromatic |
CAF | OAG | sing | 1.35Å | 1.40Å | Aromatic |
CAF | CAA | sing | 1.40Å | 1.38Å | Aromatic |
OAG | NAL | sing | 1.41Å | 1.47Å | Aromatic |
SAM | OAO | doub | 1.42Å | 1.48Å | |
SAM | NAH | sing | 1.66Å | 1.64Å | |
SAM | OAN | doub | 1.42Å | 1.51Å | |
CAC | NAH | sing | 1.40Å | 1.33Å | |
CAC | CAB | sing | 1.38Å | 1.40Å | Aromatic |
CAA | CAB | doub | 1.40Å | 1.39Å | Aromatic |
CAA | CAJ | sing | 1.47Å | 1.35Å | Aromatic |
NAL | CAJ | doub | 1.30Å | 1.35Å | Aromatic |
CAJ | CAK | sing | 1.51Å | 1.52Å | |
CAW | H1 | sing | 1.09Å | 1.10Å | |
CAW | H2 | sing | 1.09Å | 1.10Å | |
CAW | H3 | sing | 1.09Å | 1.10Å | |
CAR | H4 | sing | 1.08Å | 1.08Å | |
CAS | H5 | sing | 1.08Å | 1.08Å | |
CAU | H6 | sing | 1.08Å | 1.08Å | |
NAH | H7 | sing | 0.97Å | 1.00Å | |
CAB | H8 | sing | 1.08Å | 1.08Å | |
CAK | H9 | sing | 1.09Å | 1.10Å | |
CAK | H10 | sing | 1.09Å | 1.10Å | |
CAK | H11 | sing | 1.09Å | 1.10Å | |
CAE | H12 | sing | 1.08Å | 1.08Å | |
OAI | H13 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAR | CAS | CAT | 121.5° | 120.0° |
CAS | CAR | CAQ | 119.2° | 120.0° |
CAS | CAR | H4 | 120.4° | 120.0° |
CAR | CAS | H5 | 119.3° | 120.0° |
CAS | CAT | BRAX | 120.5° | 119.9° |
CAS | CAT | CAU | 118.9° | 120.1° |
CAT | CAS | H5 | 119.3° | 120.0° |
CAR | CAQ | OAV | 120.6° | 120.0° |
CAR | CAQ | CAP | 119.4° | 119.9° |
CAQ | CAR | H4 | 120.4° | 120.0° |
CAW | OAV | CAQ | 120.0° | 117.0° |
OAV | CAW | H1 | 109.5° | 109.4° |
OAV | CAW | H2 | 109.5° | 109.5° |
OAV | CAW | H3 | 109.4° | 109.5° |
BRAX | CAT | CAU | 120.6° | 120.0° |
CAT | CAU | CAP | 120.9° | 120.0° |
CAT | CAU | H6 | 119.6° | 120.0° |
OAV | CAQ | CAP | 119.9° | 120.1° |
CAQ | CAP | CAU | 120.0° | 120.0° |
CAQ | CAP | SAM | 124.0° | 120.0° |
CAU | CAP | SAM | 115.9° | 120.0° |
CAP | CAU | H6 | 119.5° | 120.0° |
OAI | CAD | CAE | 122.3° | 119.8° |
OAI | CAD | CAC | 118.2° | 119.8° |
CAD | OAI | H13 | 109.5° | 114.0° |
CAP | SAM | OAO | 106.2° | 106.4° |
CAP | SAM | NAH | 106.7° | 107.2° |
CAP | SAM | OAN | 111.1° | 106.4° |
CAD | CAE | CAF | 121.1° | 120.0° |
CAE | CAD | CAC | 119.6° | 120.4° |
CAD | CAE | H12 | 119.4° | 120.0° |
CAE | CAF | OAG | 130.1° | 133.2° |
CAE | CAF | CAA | 121.6° | 119.7° |
CAF | CAE | H12 | 119.5° | 120.0° |
CAD | CAC | NAH | 116.3° | 119.9° |
CAD | CAC | CAB | 118.0° | 120.2° |
OAG | CAF | CAA | 108.2° | 107.1° |
CAF | OAG | NAL | 106.8° | 109.3° |
CAF | CAA | CAB | 118.4° | 120.0° |
CAF | CAA | CAJ | 107.5° | 106.5° |
OAG | NAL | CAJ | 103.8° | 109.8° |
OAO | SAM | NAH | 107.3° | 106.4° |
OAO | SAM | OAN | 114.1° | 123.2° |
NAH | SAM | OAN | 111.1° | 106.4° |
SAM | NAH | CAC | 120.1° | 120.0° |
SAM | NAH | H7 | 106.8° | 120.0° |
NAH | CAC | CAB | 125.6° | 119.9° |
CAC | NAH | H7 | 106.8° | 120.0° |
CAC | CAB | CAA | 121.2° | 119.7° |
CAC | CAB | H8 | 119.4° | 120.2° |
CAB | CAA | CAJ | 134.0° | 133.5° |
CAA | CAB | H8 | 119.4° | 120.1° |
CAA | CAJ | NAL | 113.7° | 107.4° |
CAA | CAJ | CAK | 127.3° | 126.3° |
NAL | CAJ | CAK | 119.0° | 126.3° |
CAJ | CAK | H9 | 109.5° | 109.5° |
CAJ | CAK | H10 | 109.5° | 109.5° |
CAJ | CAK | H11 | 109.5° | 109.5° |
H1 | CAW | H2 | 109.4° | 109.4° |
H1 | CAW | H3 | 109.5° | 109.5° |
H2 | CAW | H3 | 109.5° | 109.5° |
H9 | CAK | H10 | 109.5° | 109.4° |
H9 | CAK | H11 | 109.4° | 109.5° |
H10 | CAK | H11 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAR | CAS | CAT | H5 | 180.0° | 180.0° |
CAS | CAR | CAQ | H4 | 180.0° | 180.0° |
CAR | CAS | CAT | BRAX | 179.1° | 180.0° |
CAR | CAS | CAT | CAU | 3.0° | 0.0° |
CAS | CAR | CAQ | OAV | 179.0° | 180.0° |
CAS | CAR | CAQ | CAP | 2.4° | 0.3° |
CAT | CAS | CAR | CAQ | 3.4° | 0.0° |
CAS | CAT | BRAX | CAU | 177.8° | 179.9° |
CAS | CAT | CAU | CAP | 1.7° | 0.2° |
CAT | CAS | CAR | H4 | 176.6° | 180.0° |
CAS | CAT | CAU | H6 | 178.3° | 180.0° |
CAR | CAQ | OAV | CAW | 23.5° | 0.3° |
CAR | CAQ | OAV | CAP | 176.6° | 179.7° |
CAR | CAQ | CAP | CAU | 1.1° | 0.6° |
CAR | CAQ | CAP | SAM | 178.9° | 179.7° |
CAQ | CAR | CAS | H5 | 176.6° | 180.0° |
CAW | OAV | CAQ | CAP | 159.9° | 180.0° |
OAV | CAW | H1 | H2 | 120.0° | 120.0° |
OAV | CAW | H1 | H3 | 120.0° | 120.0° |
OAV | CAW | H2 | H3 | 120.0° | 120.1° |
BRAX | CAT | CAU | CAP | 179.6° | 179.7° |
BRAX | CAT | CAS | H5 | 0.9° | 0.0° |
BRAX | CAT | CAU | H6 | 0.4° | 0.0° |
CAT | CAU | CAP | CAQ | 0.8° | 0.5° |
CAT | CAU | CAP | H6 | 180.0° | 179.8° |
CAT | CAU | CAP | SAM | 179.3° | 179.8° |
CAU | CAT | CAS | H5 | 177.0° | 180.0° |
OAV | CAQ | CAP | CAU | 177.7° | 179.7° |
OAV | CAQ | CAP | SAM | 2.3° | 0.0° |
CAQ | OAV | CAW | H1 | 180.0° | 180.0° |
CAQ | OAV | CAW | H2 | 60.0° | 60.0° |
CAQ | OAV | CAW | H3 | 60.0° | 60.1° |
OAV | CAQ | CAR | H4 | 1.0° | 0.0° |
CAQ | CAP | CAU | SAM | 179.9° | 179.7° |
CAQ | CAP | SAM | OAO | 54.1° | 176.6° |
CAQ | CAP | SAM | NAH | 60.1° | 63.1° |
CAQ | CAP | SAM | OAN | 178.7° | 50.4° |
CAP | CAQ | CAR | H4 | 177.6° | 179.7° |
CAQ | CAP | CAU | H6 | 179.2° | 179.7° |
CAU | CAP | SAM | OAO | 125.9° | 3.7° |
CAU | CAP | SAM | NAH | 119.9° | 117.2° |
CAU | CAP | SAM | OAN | 1.4° | 129.3° |
OAI | CAD | CAE | CAC | 179.6° | 179.5° |
OAI | CAD | CAE | CAF | 178.3° | 180.0° |
OAI | CAD | CAC | NAH | 2.4° | 0.2° |
OAI | CAD | CAC | CAB | 179.5° | 180.0° |
OAI | CAD | CAE | H12 | 1.7° | 0.4° |
CAP | SAM | OAO | NAH | 113.9° | 114.1° |
CAP | SAM | OAO | OAN | 122.7° | 123.0° |
CAP | SAM | NAH | OAN | 121.2° | 113.5° |
CAP | SAM | NAH | CAC | 68.3° | 68.1° |
SAM | CAP | CAU | H6 | 0.7° | 0.0° |
CAP | SAM | NAH | H7 | 170.2° | 111.8° |
CAD | CAE | CAF | H12 | 180.0° | 179.6° |
CAD | CAE | CAF | OAG | 179.5° | 179.8° |
CAD | CAE | CAF | CAA | 2.6° | 0.2° |
CAE | CAD | CAC | NAH | 177.3° | 179.7° |
CAE | CAD | CAC | CAB | 0.9° | 0.5° |
CAE | CAD | OAI | H13 | 180.0° | 90.0° |
CAF | CAE | CAD | CAC | 2.1° | 0.5° |
CAE | CAF | OAG | CAA | 178.1° | 180.0° |
CAE | CAF | OAG | NAL | 178.4° | 180.0° |
CAE | CAF | CAA | CAB | 1.8° | 0.1° |
CAE | CAF | CAA | CAJ | 179.5° | 180.0° |
CAD | CAC | NAH | SAM | 118.0° | 149.9° |
CAD | CAC | NAH | CAB | 178.0° | 179.8° |
CAD | CAC | CAB | CAA | 0.1° | 0.2° |
CAD | CAC | NAH | H7 | 120.5° | 30.2° |
CAD | CAC | CAB | H8 | 179.9° | 179.7° |
CAC | CAD | CAE | H12 | 177.9° | 179.9° |
CAC | CAD | OAI | H13 | 0.4° | 90.5° |
OAG | CAF | CAA | CAB | 179.9° | 179.9° |
OAG | CAF | CAA | CAJ | 1.2° | 0.0° |
CAF | OAG | NAL | CAJ | 0.7° | 0.0° |
OAG | CAF | CAE | H12 | 0.5° | 0.2° |
CAA | CAF | OAG | NAL | 0.3° | 0.0° |
CAF | CAA | CAB | CAC | 0.6° | 0.1° |
CAF | CAA | CAB | CAJ | 178.3° | 179.9° |
CAF | CAA | CAJ | NAL | 1.8° | 0.0° |
CAF | CAA | CAJ | CAK | 179.3° | 180.0° |
CAF | CAA | CAB | H8 | 179.4° | 180.0° |
CAA | CAF | CAE | H12 | 177.4° | 179.8° |
OAG | NAL | CAJ | CAA | 1.5° | 0.0° |
OAG | NAL | CAJ | CAK | 179.4° | 180.0° |
OAO | SAM | NAH | OAN | 125.3° | 133.0° |
OAO | SAM | NAH | CAC | 178.2° | 45.4° |
OAO | SAM | NAH | H7 | 56.7° | 134.7° |
SAM | NAH | CAC | H7 | 121.5° | 179.9° |
SAM | NAH | CAC | CAB | 64.0° | 30.4° |
OAN | SAM | NAH | CAC | 52.9° | 178.4° |
OAN | SAM | NAH | H7 | 68.6° | 1.7° |
NAH | CAC | CAB | CAA | 177.8° | 180.0° |
NAH | CAC | CAB | H8 | 2.2° | 0.0° |
CAC | CAB | CAA | H8 | 180.0° | 180.0° |
CAC | CAB | CAA | CAJ | 178.9° | 180.0° |
CAB | CAC | NAH | H7 | 57.5° | 149.5° |
CAB | CAA | CAJ | NAL | 179.8° | 179.9° |
CAB | CAA | CAJ | CAK | 0.8° | 0.1° |
CAA | CAJ | NAL | CAK | 179.1° | 180.0° |
CAJ | CAA | CAB | H8 | 1.1° | 0.1° |
CAA | CAJ | CAK | H9 | 178.9° | 90.0° |
CAA | CAJ | CAK | H10 | 61.0° | 150.0° |
CAA | CAJ | CAK | H11 | 58.9° | 30.0° |
NAL | CAJ | CAK | H9 | 0.0° | 89.9° |
NAL | CAJ | CAK | H10 | 120.0° | 30.0° |
NAL | CAJ | CAK | H11 | 120.0° | 150.1° |
CAJ | CAK | H9 | H10 | 120.0° | 120.0° |
CAJ | CAK | H9 | H11 | 120.0° | 120.0° |
CAJ | CAK | H10 | H11 | 120.0° | 120.1° |
H1 | CAW | H2 | H3 | 120.0° | 120.0° |
H4 | CAR | CAS | H5 | 3.4° | 0.0° |
H9 | CAK | H10 | H11 | 120.0° | 120.0° |