P69
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
FAX | CAS | sing | 1.35Å | 1.37Å | |
CAT | CAS | sing | 1.39Å | 1.39Å | Aromatic |
CAT | CAU | doub | 1.38Å | 1.38Å | Aromatic |
CAS | CAL | doub | 1.38Å | 1.40Å | Aromatic |
CAU | CAV | sing | 1.38Å | 1.39Å | Aromatic |
CAL | CAH | sing | 1.51Å | 1.45Å | |
CAL | CAW | sing | 1.38Å | 1.41Å | Aromatic |
CAV | CAW | doub | 1.38Å | 1.38Å | Aromatic |
NAG | CAH | sing | 1.47Å | 1.52Å | |
NAG | CAE | sing | 1.39Å | 1.40Å | |
CAD | CAC | doub | 1.38Å | 1.40Å | Aromatic |
CAD | CAE | sing | 1.38Å | 1.37Å | Aromatic |
CAH | NAI | sing | 1.46Å | 1.49Å | |
CAC | CAB | sing | 1.39Å | 1.37Å | Aromatic |
CAE | CAF | doub | 1.41Å | 1.38Å | Aromatic |
NAI | CAJ | sing | 1.35Å | 1.35Å | |
NAI | CAK | sing | 1.40Å | 1.35Å | |
CAN | CAK | doub | 1.39Å | 1.39Å | Aromatic |
CAN | CAO | sing | 1.38Å | 1.40Å | Aromatic |
CAF | CAA | sing | 1.39Å | 1.38Å | Aromatic |
CAF | CAJ | sing | 1.47Å | 1.38Å | |
CAB | CAA | doub | 1.38Å | 1.39Å | Aromatic |
CAJ | OAM | doub | 1.22Å | 1.22Å | |
CAK | CAR | sing | 1.39Å | 1.40Å | Aromatic |
CAO | CAP | doub | 1.38Å | 1.41Å | Aromatic |
CAR | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
CAP | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
CAT | H1 | sing | 1.08Å | 1.08Å | |
CAU | H2 | sing | 1.08Å | 1.08Å | |
CAV | H3 | sing | 1.08Å | 1.08Å | |
CAW | H4 | sing | 1.08Å | 1.08Å | |
CAH | H5 | sing | 1.09Å | 1.10Å | |
NAG | H6 | sing | 0.97Å | 1.00Å | |
CAD | H7 | sing | 1.08Å | 1.08Å | |
CAC | H8 | sing | 1.08Å | 1.08Å | |
CAB | H9 | sing | 1.08Å | 1.08Å | |
CAA | H10 | sing | 1.08Å | 1.08Å | |
CAN | H11 | sing | 1.08Å | 1.08Å | |
CAO | H12 | sing | 1.08Å | 1.08Å | |
CAP | H13 | sing | 1.08Å | 1.08Å | |
CAQ | H14 | sing | 1.08Å | 1.08Å | |
CAR | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
FAX | CAS | CAT | 118.4° | 120.0° |
FAX | CAS | CAL | 120.2° | 120.1° |
CAS | CAT | CAU | 120.1° | 120.0° |
CAT | CAS | CAL | 121.4° | 119.9° |
CAS | CAT | H1 | 120.0° | 120.0° |
CAT | CAU | CAV | 119.6° | 120.0° |
CAU | CAT | H1 | 120.0° | 120.0° |
CAT | CAU | H2 | 120.2° | 120.0° |
CAS | CAL | CAH | 119.8° | 120.0° |
CAS | CAL | CAW | 117.2° | 120.0° |
CAU | CAV | CAW | 120.3° | 120.0° |
CAV | CAU | H2 | 120.2° | 119.9° |
CAU | CAV | H3 | 119.8° | 120.0° |
CAH | CAL | CAW | 122.9° | 120.0° |
CAL | CAH | NAG | 118.4° | 109.3° |
CAL | CAH | NAI | 108.4° | 109.3° |
CAL | CAH | H5 | 109.2° | 109.4° |
CAL | CAW | CAV | 121.3° | 120.0° |
CAL | CAW | H4 | 119.4° | 120.0° |
CAW | CAV | H3 | 119.9° | 120.0° |
CAV | CAW | H4 | 119.3° | 120.0° |
CAH | NAG | CAE | 115.6° | 118.8° |
NAG | CAH | NAI | 103.6° | 110.3° |
NAG | CAH | H5 | 108.2° | 109.2° |
CAH | NAG | H6 | 107.9° | 120.6° |
NAG | CAE | CAD | 120.8° | 121.7° |
NAG | CAE | CAF | 118.1° | 118.3° |
CAE | NAG | H6 | 107.9° | 120.6° |
CAC | CAD | CAE | 121.0° | 119.6° |
CAD | CAC | CAB | 118.5° | 120.5° |
CAC | CAD | H7 | 119.5° | 120.2° |
CAD | CAC | H8 | 120.7° | 119.7° |
CAD | CAE | CAF | 120.7° | 120.0° |
CAE | CAD | H7 | 119.5° | 120.2° |
CAH | NAI | CAJ | 116.2° | 121.2° |
CAH | NAI | CAK | 119.7° | 119.5° |
NAI | CAH | H5 | 108.6° | 109.3° |
CAC | CAB | CAA | 120.3° | 120.5° |
CAB | CAC | H8 | 120.7° | 119.8° |
CAC | CAB | H9 | 119.9° | 119.8° |
CAE | CAF | CAA | 117.9° | 119.8° |
CAE | CAF | CAJ | 117.3° | 118.6° |
CAJ | NAI | CAK | 124.1° | 119.4° |
NAI | CAJ | CAF | 122.8° | 119.4° |
NAI | CAJ | OAM | 115.3° | 120.3° |
NAI | CAK | CAN | 121.2° | 120.0° |
NAI | CAK | CAR | 120.0° | 120.1° |
CAK | CAN | CAO | 119.5° | 119.9° |
CAN | CAK | CAR | 118.5° | 119.9° |
CAK | CAN | H11 | 120.2° | 120.0° |
CAN | CAO | CAP | 121.3° | 120.1° |
CAO | CAN | H11 | 120.2° | 120.0° |
CAN | CAO | H12 | 119.4° | 119.9° |
CAA | CAF | CAJ | 123.4° | 121.6° |
CAF | CAA | CAB | 121.3° | 119.6° |
CAF | CAA | H10 | 119.3° | 120.2° |
CAF | CAJ | OAM | 118.0° | 120.2° |
CAA | CAB | H9 | 119.9° | 119.7° |
CAB | CAA | H10 | 119.4° | 120.2° |
CAK | CAR | CAQ | 122.5° | 119.9° |
CAK | CAR | H15 | 118.8° | 120.1° |
CAO | CAP | CAQ | 119.1° | 120.2° |
CAP | CAO | H12 | 119.4° | 120.0° |
CAO | CAP | H13 | 120.5° | 119.9° |
CAR | CAQ | CAP | 119.1° | 120.1° |
CAR | CAQ | H14 | 120.5° | 119.9° |
CAQ | CAR | H15 | 118.7° | 120.0° |
CAQ | CAP | H13 | 120.5° | 119.9° |
CAP | CAQ | H14 | 120.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
FAX | CAS | CAT | CAL | 179.5° | 179.7° |
FAX | CAS | CAT | CAU | 179.1° | 180.0° |
FAX | CAS | CAL | CAH | 1.4° | 0.0° |
FAX | CAS | CAL | CAW | 178.9° | 179.7° |
FAX | CAS | CAT | H1 | 0.9° | 0.0° |
CAS | CAT | CAU | H1 | 180.0° | 180.0° |
CAS | CAT | CAU | CAV | 1.0° | 0.1° |
CAT | CAS | CAL | CAH | 178.1° | 179.7° |
CAT | CAS | CAL | CAW | 0.6° | 0.6° |
CAS | CAT | CAU | H2 | 179.0° | 180.0° |
CAU | CAT | CAS | CAL | 0.4° | 0.2° |
CAT | CAU | CAV | H2 | 180.0° | 179.9° |
CAT | CAU | CAV | CAW | 1.7° | 0.1° |
CAT | CAU | CAV | H3 | 178.3° | 179.9° |
CAS | CAL | CAH | CAW | 177.4° | 179.7° |
CAS | CAL | CAW | CAV | 1.3° | 0.6° |
CAS | CAL | CAH | NAG | 69.1° | 34.1° |
CAS | CAL | CAH | NAI | 173.5° | 155.0° |
CAL | CAS | CAT | H1 | 179.6° | 179.8° |
CAS | CAL | CAW | H4 | 178.7° | 179.7° |
CAS | CAL | CAH | H5 | 55.2° | 85.3° |
CAU | CAV | CAW | CAL | 1.9° | 0.3° |
CAU | CAV | CAW | H3 | 180.0° | 180.0° |
CAV | CAU | CAT | H1 | 179.0° | 179.9° |
CAU | CAV | CAW | H4 | 178.1° | 180.0° |
CAH | CAL | CAW | CAV | 178.8° | 179.7° |
CAL | CAH | NAG | NAI | 120.0° | 120.3° |
CAL | CAH | NAG | H5 | 124.8° | 119.6° |
CAL | CAH | NAG | CAE | 65.7° | 77.0° |
CAL | CAH | NAI | H5 | 118.5° | 119.7° |
CAL | CAH | NAI | CAJ | 78.5° | 87.5° |
CAL | CAH | NAI | CAK | 103.6° | 92.4° |
CAH | CAL | CAW | H4 | 1.2° | 0.0° |
CAL | CAH | NAG | H6 | 173.4° | 103.1° |
CAL | CAW | CAV | H4 | 180.0° | 179.7° |
CAW | CAL | CAH | NAG | 113.5° | 145.6° |
CAW | CAL | CAH | NAI | 4.0° | 24.7° |
CAL | CAW | CAV | H3 | 178.1° | 179.8° |
CAW | CAL | CAH | H5 | 122.2° | 95.0° |
CAW | CAV | CAU | H2 | 178.3° | 179.9° |
CAH | NAG | CAE | H6 | 120.9° | 179.9° |
CAH | NAG | CAE | CAD | 147.4° | 151.2° |
NAG | CAH | NAI | H5 | 114.9° | 120.1° |
CAH | NAG | CAE | CAF | 26.4° | 28.9° |
NAG | CAH | NAI | CAJ | 48.1° | 32.7° |
NAG | CAH | NAI | CAK | 129.8° | 147.3° |
NAG | CAE | CAD | CAC | 178.3° | 179.5° |
NAG | CAE | CAD | CAF | 173.7° | 179.9° |
CAE | NAG | CAH | NAI | 54.4° | 43.3° |
NAG | CAE | CAF | CAA | 179.2° | 179.3° |
NAG | CAE | CAF | CAJ | 12.3° | 1.4° |
CAE | NAG | CAH | H5 | 169.5° | 163.4° |
NAG | CAE | CAD | H7 | 1.7° | 0.5° |
CAC | CAD | CAE | H7 | 180.0° | 180.0° |
CAD | CAC | CAB | H8 | 180.0° | 180.0° |
CAC | CAD | CAE | CAF | 4.6° | 0.4° |
CAD | CAC | CAB | CAA | 0.4° | 0.2° |
CAD | CAC | CAB | H9 | 179.6° | 179.7° |
CAE | CAD | CAC | CAB | 0.8° | 0.0° |
CAD | CAE | CAF | CAA | 7.0° | 0.6° |
CAD | CAE | CAF | CAJ | 173.9° | 178.7° |
CAD | CAE | NAG | H6 | 91.7° | 28.8° |
CAE | CAD | CAC | H8 | 179.2° | 180.0° |
CAH | NAI | CAJ | CAK | 177.8° | 180.0° |
CAH | NAI | CAK | CAN | 34.1° | 57.9° |
CAH | NAI | CAJ | CAF | 14.8° | 8.3° |
CAH | NAI | CAJ | OAM | 172.3° | 171.7° |
CAH | NAI | CAK | CAR | 139.8° | 122.3° |
NAI | CAH | NAG | H6 | 66.5° | 136.7° |
CAC | CAB | CAA | CAF | 2.2° | 0.0° |
CAC | CAB | CAA | H9 | 180.0° | 180.0° |
CAB | CAC | CAD | H7 | 179.2° | 180.0° |
CAC | CAB | CAA | H10 | 177.8° | 180.0° |
CAE | CAF | CAJ | NAI | 19.3° | 9.0° |
CAE | CAF | CAA | CAJ | 166.0° | 179.3° |
CAE | CAF | CAA | CAB | 5.8° | 0.4° |
CAE | CAF | CAJ | OAM | 137.7° | 170.9° |
CAF | CAE | NAG | H6 | 94.5° | 151.1° |
CAF | CAE | CAD | H7 | 175.4° | 179.6° |
CAE | CAF | CAA | H10 | 174.2° | 179.6° |
CAJ | NAI | CAK | CAN | 148.2° | 122.2° |
NAI | CAJ | CAF | CAA | 174.7° | 170.2° |
NAI | CAJ | CAF | OAM | 156.9° | 180.0° |
CAJ | NAI | CAK | CAR | 37.9° | 57.6° |
CAJ | NAI | CAH | H5 | 162.9° | 152.8° |
NAI | CAK | CAN | CAR | 173.9° | 179.8° |
NAI | CAK | CAN | CAO | 176.0° | 180.0° |
CAK | NAI | CAJ | CAF | 163.0° | 171.8° |
CAK | NAI | CAJ | OAM | 5.5° | 8.2° |
NAI | CAK | CAR | CAQ | 177.5° | 179.7° |
CAK | NAI | CAH | H5 | 14.9° | 27.3° |
NAI | CAK | CAN | H11 | 4.0° | 0.0° |
NAI | CAK | CAR | H15 | 2.5° | 0.1° |
CAK | CAN | CAO | H11 | 180.0° | 180.0° |
CAK | CAN | CAO | CAP | 0.8° | 0.1° |
CAN | CAK | CAR | CAQ | 3.5° | 0.5° |
CAK | CAN | CAO | H12 | 179.2° | 180.0° |
CAN | CAK | CAR | H15 | 176.5° | 179.7° |
CAO | CAN | CAK | CAR | 2.0° | 0.2° |
CAN | CAO | CAP | H12 | 180.0° | 179.9° |
CAN | CAO | CAP | CAQ | 2.3° | 0.0° |
CAN | CAO | CAP | H13 | 177.7° | 179.9° |
CAF | CAA | CAB | H10 | 180.0° | 180.0° |
CAA | CAF | CAJ | OAM | 28.4° | 9.8° |
CAF | CAA | CAB | H9 | 177.8° | 179.9° |
CAJ | CAF | CAA | CAB | 171.8° | 178.9° |
CAJ | CAF | CAA | H10 | 8.2° | 1.2° |
CAA | CAB | CAC | H8 | 179.6° | 179.8° |
CAK | CAR | CAQ | H15 | 180.0° | 179.8° |
CAK | CAR | CAQ | CAP | 2.0° | 0.6° |
CAR | CAK | CAN | H11 | 178.0° | 179.8° |
CAK | CAR | CAQ | H14 | 178.0° | 179.7° |
CAO | CAP | CAQ | CAR | 0.9° | 0.4° |
CAO | CAP | CAQ | H13 | 180.0° | 179.9° |
CAP | CAO | CAN | H11 | 179.2° | 180.0° |
CAO | CAP | CAQ | H14 | 179.0° | 180.0° |
CAR | CAQ | CAP | H14 | 180.0° | 179.7° |
CAR | CAQ | CAP | H13 | 179.1° | 179.7° |
CAQ | CAP | CAO | H12 | 177.7° | 179.9° |
CAP | CAQ | CAR | H15 | 178.0° | 179.6° |
H1 | CAT | CAU | H2 | 1.0° | 0.1° |
H2 | CAU | CAV | H3 | 1.7° | 0.0° |
H3 | CAV | CAW | H4 | 1.9° | 0.0° |
H5 | CAH | NAG | H6 | 48.6° | 16.5° |
H7 | CAD | CAC | H8 | 0.8° | 0.0° |
H8 | CAC | CAB | H9 | 0.4° | 0.3° |
H9 | CAB | CAA | H10 | 2.2° | 0.0° |
H11 | CAN | CAO | H12 | 0.8° | 0.0° |
H12 | CAO | CAP | H13 | 2.3° | 0.0° |
H13 | CAP | CAQ | H14 | 0.9° | 0.0° |
H14 | CAQ | CAR | H15 | 2.0° | 0.0° |