9Y5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAR | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
CAR | CAS | sing | 1.38Å | 1.40Å | Aromatic |
CAQ | CAP | sing | 1.38Å | 1.39Å | Aromatic |
CAS | CAN | doub | 1.39Å | 1.40Å | Aromatic |
CAP | CAO | doub | 1.38Å | 1.39Å | Aromatic |
CAP | CL1 | sing | 1.74Å | 1.70Å | |
CAN | CAO | sing | 1.39Å | 1.39Å | Aromatic |
CAN | NAM | sing | 1.40Å | 1.32Å | |
NAL | NAM | sing | 1.40Å | 1.22Å | Aromatic |
NAL | CAK | doub | 1.31Å | 1.32Å | Aromatic |
NAM | CAJ | sing | 1.36Å | 1.35Å | Aromatic |
CAT | CAK | sing | 1.51Å | 1.54Å | |
CAK | CAI | sing | 1.39Å | 1.32Å | Aromatic |
CAJ | CAI | doub | 1.39Å | 1.35Å | Aromatic |
CAJ | CAE | sing | 1.48Å | 1.35Å | |
CAI | NAH | sing | 1.41Å | 1.40Å | |
CAF | CAE | doub | 1.39Å | 1.40Å | Aromatic |
CAF | CAA | sing | 1.38Å | 1.40Å | Aromatic |
CAE | CAD | sing | 1.40Å | 1.41Å | Aromatic |
CAA | CAB | doub | 1.38Å | 1.40Å | Aromatic |
NAH | SAG | sing | 1.67Å | 1.66Å | |
CAD | SAG | sing | 1.77Å | 1.63Å | |
CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
CAB | CAC | sing | 1.39Å | 1.39Å | Aromatic |
SAG | OAW | doub | 1.42Å | 1.53Å | |
SAG | OAV | doub | 1.42Å | 1.54Å | |
CAT | H1 | sing | 1.09Å | 1.10Å | |
CAT | H2 | sing | 1.09Å | 1.10Å | |
CAT | H3 | sing | 1.09Å | 1.10Å | |
NAH | H4 | sing | 0.97Å | 1.00Å | |
CAC | H5 | sing | 1.08Å | 1.08Å | |
CAB | H6 | sing | 1.08Å | 1.08Å | |
CAA | H7 | sing | 1.08Å | 1.08Å | |
CAF | H8 | sing | 1.08Å | 1.08Å | |
CAO | H9 | sing | 1.08Å | 1.08Å | |
CAQ | H10 | sing | 1.08Å | 1.08Å | |
CAR | H11 | sing | 1.08Å | 1.08Å | |
CAS | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAQ | CAR | CAS | 120.1° | 120.1° |
CAR | CAQ | CAP | 119.4° | 120.1° |
CAR | CAQ | H10 | 120.3° | 119.9° |
CAQ | CAR | H11 | 120.0° | 119.9° |
CAR | CAS | CAN | 119.7° | 120.0° |
CAS | CAR | H11 | 120.0° | 120.0° |
CAR | CAS | H12 | 120.1° | 120.0° |
CAQ | CAP | CAO | 121.4° | 120.1° |
CAQ | CAP | CL1 | 119.3° | 120.0° |
CAP | CAQ | H10 | 120.3° | 119.9° |
CAS | CAN | CAO | 120.5° | 119.9° |
CAS | CAN | NAM | 122.8° | 120.1° |
CAN | CAS | H12 | 120.1° | 120.0° |
CAO | CAP | CL1 | 119.3° | 120.0° |
CAP | CAO | CAN | 118.9° | 119.9° |
CAP | CAO | H9 | 120.6° | 120.1° |
CAO | CAN | NAM | 116.3° | 120.0° |
CAN | CAO | H9 | 120.5° | 120.1° |
CAN | NAM | NAL | 117.1° | 126.2° |
CAN | NAM | CAJ | 131.8° | 126.1° |
NAM | NAL | CAK | 109.1° | 109.0° |
NAL | NAM | CAJ | 110.5° | 107.7° |
NAL | CAK | CAT | 125.0° | 125.8° |
NAL | CAK | CAI | 109.0° | 108.5° |
NAM | CAJ | CAI | 105.6° | 106.9° |
NAM | CAJ | CAE | 134.3° | 128.4° |
CAT | CAK | CAI | 126.0° | 125.7° |
CAK | CAT | H1 | 109.5° | 109.5° |
CAK | CAT | H2 | 109.5° | 109.5° |
CAK | CAT | H3 | 109.5° | 109.5° |
CAK | CAI | CAJ | 105.7° | 107.9° |
CAK | CAI | NAH | 131.8° | 128.9° |
CAI | CAJ | CAE | 119.6° | 124.7° |
CAJ | CAI | NAH | 122.4° | 123.2° |
CAJ | CAE | CAF | 120.1° | 121.0° |
CAJ | CAE | CAD | 122.4° | 119.3° |
CAI | NAH | SAG | 112.1° | 116.4° |
CAI | NAH | H4 | 108.8° | 121.8° |
CAE | CAF | CAA | 120.8° | 119.7° |
CAF | CAE | CAD | 117.2° | 119.7° |
CAE | CAF | H8 | 119.6° | 120.1° |
CAF | CAA | CAB | 120.2° | 120.3° |
CAF | CAA | H7 | 119.9° | 119.9° |
CAA | CAF | H8 | 119.6° | 120.1° |
CAE | CAD | SAG | 117.2° | 119.5° |
CAE | CAD | CAC | 122.4° | 120.0° |
CAA | CAB | CAC | 120.0° | 120.3° |
CAA | CAB | H6 | 120.0° | 119.9° |
CAB | CAA | H7 | 119.9° | 119.9° |
NAH | SAG | CAD | 100.1° | 105.9° |
NAH | SAG | OAW | 110.8° | 106.6° |
NAH | SAG | OAV | 113.6° | 106.6° |
SAG | NAH | H4 | 108.8° | 121.8° |
SAG | CAD | CAC | 120.4° | 120.5° |
CAD | SAG | OAW | 106.6° | 106.6° |
CAD | SAG | OAV | 114.2° | 106.7° |
CAD | CAC | CAB | 119.3° | 120.0° |
CAD | CAC | H5 | 120.4° | 120.0° |
CAB | CAC | H5 | 120.3° | 120.0° |
CAC | CAB | H6 | 120.0° | 119.8° |
OAW | SAG | OAV | 111.0° | 123.3° |
H1 | CAT | H2 | 109.5° | 109.4° |
H1 | CAT | H3 | 109.5° | 109.4° |
H2 | CAT | H3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAQ | CAR | CAS | H11 | 180.0° | 179.7° |
CAR | CAQ | CAP | H10 | 180.0° | 180.0° |
CAQ | CAR | CAS | CAN | 0.4° | 0.6° |
CAR | CAQ | CAP | CAO | 0.8° | 0.0° |
CAR | CAQ | CAP | CL1 | 179.9° | 180.0° |
CAQ | CAR | CAS | H12 | 179.6° | 180.0° |
CAS | CAR | CAQ | CAP | 0.3° | 0.3° |
CAR | CAS | CAN | H12 | 180.0° | 179.4° |
CAR | CAS | CAN | CAO | 2.2° | 0.6° |
CAR | CAS | CAN | NAM | 174.4° | 179.7° |
CAS | CAR | CAQ | H10 | 179.7° | 179.7° |
CAQ | CAP | CAO | CL1 | 179.3° | 180.0° |
CAQ | CAP | CAO | CAN | 2.6° | 0.1° |
CAQ | CAP | CAO | H9 | 177.5° | 180.0° |
CAP | CAQ | CAR | H11 | 179.7° | 180.0° |
CAS | CAN | CAO | CAP | 3.2° | 0.2° |
CAS | CAN | CAO | NAM | 172.7° | 179.7° |
CAS | CAN | NAM | NAL | 46.9° | 50.4° |
CAS | CAN | NAM | CAJ | 143.1° | 129.4° |
CAS | CAN | CAO | H9 | 176.8° | 179.7° |
CAN | CAS | CAR | H11 | 179.6° | 179.7° |
CAP | CAO | CAN | H9 | 180.0° | 180.0° |
CAP | CAO | CAN | NAM | 176.0° | 179.9° |
CAO | CAP | CAQ | H10 | 179.2° | 179.9° |
CL1 | CAP | CAO | CAN | 178.1° | 180.0° |
CL1 | CAP | CAO | H9 | 1.9° | 0.0° |
CL1 | CAP | CAQ | H10 | 0.1° | 0.0° |
CAO | CAN | NAM | NAL | 125.7° | 129.2° |
CAO | CAN | NAM | CAJ | 44.4° | 50.9° |
CAO | CAN | CAS | H12 | 177.8° | 180.0° |
CAN | NAM | NAL | CAJ | 172.1° | 179.9° |
CAN | NAM | NAL | CAK | 175.4° | 179.7° |
CAN | NAM | CAJ | CAI | 174.8° | 179.4° |
CAN | NAM | CAJ | CAE | 13.8° | 0.7° |
NAM | CAN | CAO | H9 | 4.0° | 0.0° |
NAM | CAN | CAS | H12 | 5.6° | 0.3° |
NAM | NAL | CAK | CAT | 177.8° | 179.9° |
NAM | NAL | CAK | CAI | 1.1° | 0.2° |
NAL | NAM | CAJ | CAI | 4.3° | 0.5° |
NAL | NAM | CAJ | CAE | 175.7° | 179.4° |
CAK | NAL | NAM | CAJ | 3.4° | 0.2° |
NAL | CAK | CAT | CAI | 178.7° | 179.7° |
NAL | CAK | CAI | CAJ | 1.6° | 0.5° |
NAL | CAK | CAI | NAH | 178.2° | 179.1° |
NAL | CAK | CAT | H1 | 0.0° | 89.7° |
NAL | CAK | CAT | H2 | 120.0° | 30.3° |
NAL | CAK | CAT | H3 | 120.0° | 150.3° |
NAM | CAJ | CAI | CAK | 3.4° | 0.6° |
NAM | CAJ | CAI | CAE | 172.9° | 179.9° |
NAM | CAJ | CAI | NAH | 179.6° | 179.0° |
NAM | CAJ | CAE | CAF | 22.1° | 13.6° |
NAM | CAJ | CAE | CAD | 165.7° | 166.9° |
CAT | CAK | CAI | CAJ | 179.6° | 179.8° |
CAT | CAK | CAI | NAH | 2.9° | 0.6° |
CAK | CAT | H1 | H2 | 120.0° | 120.0° |
CAK | CAT | H1 | H3 | 120.0° | 120.0° |
CAK | CAT | H2 | H3 | 120.0° | 120.0° |
CAK | CAI | CAJ | NAH | 177.0° | 179.6° |
CAK | CAI | CAJ | CAE | 176.3° | 179.3° |
CAK | CAI | NAH | SAG | 140.5° | 151.8° |
CAI | CAK | CAT | H1 | 178.6° | 90.0° |
CAI | CAK | CAT | H2 | 61.3° | 150.0° |
CAI | CAK | CAT | H3 | 58.6° | 30.0° |
CAK | CAI | NAH | H4 | 99.1° | 28.2° |
CAI | CAJ | CAE | CAF | 148.3° | 166.5° |
CAI | CAJ | CAE | CAD | 23.9° | 13.0° |
CAJ | CAI | NAH | SAG | 35.6° | 28.7° |
CAJ | CAI | NAH | H4 | 84.8° | 151.3° |
CAE | CAJ | CAI | NAH | 6.7° | 1.0° |
CAJ | CAE | CAF | CAD | 172.7° | 179.5° |
CAJ | CAE | CAF | CAA | 177.0° | 178.4° |
CAJ | CAE | CAD | SAG | 5.0° | 2.2° |
CAJ | CAE | CAD | CAC | 176.2° | 178.1° |
CAJ | CAE | CAF | H8 | 3.0° | 1.6° |
CAI | NAH | SAG | H4 | 120.4° | 180.0° |
CAI | NAH | SAG | CAD | 53.9° | 36.9° |
CAI | NAH | SAG | OAW | 58.3° | 76.4° |
CAI | NAH | SAG | OAV | 176.0° | 150.3° |
CAE | CAF | CAA | H8 | 180.0° | 180.0° |
CAE | CAF | CAA | CAB | 3.0° | 0.1° |
CAF | CAE | CAD | SAG | 177.5° | 178.3° |
CAF | CAE | CAD | CAC | 3.7° | 1.4° |
CAE | CAF | CAA | H7 | 177.0° | 179.9° |
CAA | CAF | CAE | CAD | 4.3° | 1.1° |
CAF | CAA | CAB | H7 | 180.0° | 180.0° |
CAF | CAA | CAB | CAC | 0.8° | 0.6° |
CAF | CAA | CAB | H6 | 179.2° | 179.4° |
CAE | CAD | SAG | NAH | 40.1° | 24.8° |
CAE | CAD | SAG | CAC | 178.8° | 179.7° |
CAE | CAD | CAC | CAB | 1.7° | 0.7° |
CAE | CAD | SAG | OAW | 75.2° | 88.5° |
CAE | CAD | SAG | OAV | 161.8° | 138.0° |
CAE | CAD | CAC | H5 | 178.3° | 179.2° |
CAD | CAE | CAF | H8 | 175.6° | 178.9° |
CAA | CAB | CAC | CAD | 0.2° | 0.3° |
CAA | CAB | CAC | H6 | 180.0° | 179.9° |
CAA | CAB | CAC | H5 | 179.8° | 179.8° |
CAB | CAA | CAF | H8 | 177.0° | 179.9° |
NAH | SAG | CAD | OAW | 115.4° | 113.3° |
NAH | SAG | CAD | OAV | 121.6° | 113.3° |
NAH | SAG | CAD | CAC | 141.1° | 155.5° |
NAH | SAG | OAW | OAV | 127.1° | 123.5° |
SAG | CAD | CAC | CAB | 179.6° | 179.0° |
CAD | SAG | OAW | OAV | 124.9° | 123.7° |
CAD | SAG | NAH | H4 | 66.5° | 143.1° |
SAG | CAD | CAC | H5 | 0.4° | 1.1° |
CAD | CAC | CAB | H5 | 180.0° | 179.9° |
CAC | CAD | SAG | OAW | 103.5° | 91.2° |
CAC | CAD | SAG | OAV | 19.5° | 42.2° |
CAD | CAC | CAB | H6 | 179.9° | 179.7° |
CAC | CAB | CAA | H7 | 179.2° | 179.5° |
OAW | SAG | NAH | H4 | 178.7° | 103.6° |
OAV | SAG | NAH | H4 | 55.6° | 29.7° |
H1 | CAT | H2 | H3 | 120.0° | 119.9° |
H5 | CAC | CAB | H6 | 0.1° | 0.3° |
H6 | CAB | CAA | H7 | 0.8° | 0.6° |
H7 | CAA | CAF | H8 | 3.0° | 0.1° |
H10 | CAQ | CAR | H11 | 0.3° | 0.1° |
H11 | CAR | CAS | H12 | 0.4° | 0.3° |