P59
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAM | CAJ | doub | 1.22Å | 1.25Å | |
CAA | CAB | doub | 1.38Å | 1.41Å | Aromatic |
CAA | CAF | sing | 1.39Å | 1.38Å | Aromatic |
CAB | CAC | sing | 1.39Å | 1.37Å | Aromatic |
CAJ | CAF | sing | 1.47Å | 1.40Å | |
CAJ | NAI | sing | 1.35Å | 1.34Å | |
CAF | CAE | doub | 1.41Å | 1.39Å | Aromatic |
CAP | CAO | doub | 1.38Å | 1.38Å | Aromatic |
CAP | CAQ | sing | 1.38Å | 1.40Å | Aromatic |
CAO | CAN | sing | 1.38Å | 1.38Å | Aromatic |
CAC | CAD | doub | 1.38Å | 1.40Å | Aromatic |
CAQ | CAR | doub | 1.38Å | 1.41Å | Aromatic |
CAN | CAK | doub | 1.39Å | 1.41Å | Aromatic |
CAR | CAK | sing | 1.39Å | 1.38Å | Aromatic |
CAK | NAI | sing | 1.40Å | 1.34Å | |
NAI | CAH | sing | 1.46Å | 1.48Å | |
CAE | CAD | sing | 1.38Å | 1.38Å | Aromatic |
CAE | NAG | sing | 1.39Å | 1.38Å | |
CAW | CAL | sing | 1.38Å | 1.41Å | Aromatic |
CAW | CAV | doub | 1.38Å | 1.41Å | Aromatic |
NAG | CAH | sing | 1.47Å | 1.49Å | |
CAH | CAL | sing | 1.51Å | 1.41Å | |
CAL | CAS | doub | 1.38Å | 1.39Å | Aromatic |
CAV | CAU | sing | 1.38Å | 1.39Å | Aromatic |
CAS | FAX | sing | 1.35Å | 1.27Å | |
CAS | CAT | sing | 1.38Å | 1.39Å | Aromatic |
CAU | CAT | doub | 1.38Å | 1.38Å | 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) |
OAM | CAJ | CAF | 121.0° | 120.3° |
OAM | CAJ | NAI | 116.8° | 120.4° |
CAB | CAA | CAF | 119.9° | 119.6° |
CAA | CAB | CAC | 121.4° | 120.5° |
CAA | CAB | H9 | 119.3° | 119.8° |
CAB | CAA | H10 | 120.0° | 120.3° |
CAA | CAF | CAJ | 121.0° | 121.7° |
CAA | CAF | CAE | 118.5° | 119.7° |
CAF | CAA | H10 | 120.0° | 120.1° |
CAB | CAC | CAD | 118.1° | 120.5° |
CAB | CAC | H8 | 120.9° | 119.8° |
CAC | CAB | H9 | 119.3° | 119.7° |
CAF | CAJ | NAI | 120.8° | 119.4° |
CAJ | CAF | CAE | 119.9° | 118.6° |
CAJ | NAI | CAK | 120.0° | 119.5° |
CAJ | NAI | CAH | 120.3° | 121.3° |
CAF | CAE | CAD | 121.2° | 119.9° |
CAF | CAE | NAG | 119.5° | 118.3° |
CAO | CAP | CAQ | 119.9° | 120.1° |
CAP | CAO | CAN | 119.1° | 120.1° |
CAP | CAO | H12 | 120.4° | 120.0° |
CAO | CAP | H13 | 120.1° | 119.9° |
CAP | CAQ | CAR | 120.9° | 120.1° |
CAQ | CAP | H13 | 120.0° | 120.0° |
CAP | CAQ | H14 | 119.6° | 119.9° |
CAO | CAN | CAK | 122.2° | 119.9° |
CAO | CAN | H11 | 118.9° | 120.1° |
CAN | CAO | H12 | 120.5° | 120.0° |
CAC | CAD | CAE | 120.7° | 119.7° |
CAC | CAD | H7 | 119.7° | 120.1° |
CAD | CAC | H8 | 120.9° | 119.7° |
CAQ | CAR | CAK | 119.0° | 119.9° |
CAR | CAQ | H14 | 119.6° | 120.0° |
CAQ | CAR | H15 | 120.5° | 120.1° |
CAN | CAK | CAR | 118.9° | 119.9° |
CAN | CAK | NAI | 115.7° | 120.1° |
CAK | CAN | H11 | 118.9° | 120.0° |
CAR | CAK | NAI | 125.4° | 120.1° |
CAK | CAR | H15 | 120.5° | 120.0° |
CAK | NAI | CAH | 119.6° | 119.2° |
NAI | CAH | NAG | 110.2° | 110.2° |
NAI | CAH | CAL | 108.1° | 109.4° |
NAI | CAH | H5 | 108.7° | 109.3° |
CAD | CAE | NAG | 119.3° | 121.8° |
CAE | CAD | H7 | 119.6° | 120.1° |
CAE | NAG | CAH | 118.7° | 118.8° |
CAE | NAG | H6 | 107.1° | 120.6° |
CAL | CAW | CAV | 120.9° | 120.0° |
CAW | CAL | CAH | 125.4° | 120.0° |
CAW | CAL | CAS | 117.0° | 120.0° |
CAL | CAW | H4 | 119.6° | 120.0° |
CAW | CAV | CAU | 120.5° | 120.1° |
CAW | CAV | H3 | 119.8° | 120.0° |
CAV | CAW | H4 | 119.5° | 120.0° |
NAG | CAH | CAL | 111.6° | 109.3° |
NAG | CAH | H5 | 108.5° | 109.3° |
CAH | NAG | H6 | 107.1° | 120.6° |
CAH | CAL | CAS | 117.5° | 120.0° |
CAL | CAH | H5 | 109.6° | 109.3° |
CAL | CAS | FAX | 118.0° | 120.0° |
CAL | CAS | CAT | 121.9° | 120.0° |
CAV | CAU | CAT | 118.1° | 120.0° |
CAV | CAU | H2 | 120.9° | 120.0° |
CAU | CAV | H3 | 119.7° | 119.9° |
FAX | CAS | CAT | 120.1° | 120.0° |
CAS | CAT | CAU | 121.5° | 120.0° |
CAS | CAT | H1 | 119.2° | 120.0° |
CAU | CAT | H1 | 119.3° | 120.0° |
CAT | CAU | H2 | 120.9° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAM | CAJ | CAF | CAA | 14.5° | 9.5° |
OAM | CAJ | CAF | NAI | 166.1° | 180.0° |
OAM | CAJ | CAF | CAE | 155.9° | 170.0° |
OAM | CAJ | NAI | CAK | 1.5° | 7.9° |
OAM | CAJ | NAI | CAH | 178.1° | 172.1° |
CAB | CAA | CAF | H10 | 180.0° | 179.9° |
CAA | CAB | CAC | H9 | 180.0° | 180.0° |
CAB | CAA | CAF | CAJ | 174.1° | 180.0° |
CAB | CAA | CAF | CAE | 3.5° | 0.5° |
CAA | CAB | CAC | CAD | 0.9° | 0.2° |
CAA | CAB | CAC | H8 | 179.1° | 179.8° |
CAF | CAA | CAB | CAC | 1.3° | 0.1° |
CAA | CAF | CAJ | CAE | 170.5° | 179.5° |
CAA | CAF | CAJ | NAI | 179.4° | 170.5° |
CAA | CAF | CAE | CAD | 3.6° | 0.6° |
CAA | CAF | CAE | NAG | 177.5° | 179.0° |
CAF | CAA | CAB | H9 | 178.7° | 179.9° |
CAB | CAC | CAD | H8 | 180.0° | 179.9° |
CAB | CAC | CAD | CAE | 0.9° | 0.2° |
CAB | CAC | CAD | H7 | 179.2° | 179.9° |
CAC | CAB | CAA | H10 | 178.7° | 180.0° |
CAF | CAJ | NAI | CAK | 165.2° | 172.1° |
CAF | CAJ | NAI | CAH | 11.5° | 7.9° |
CAJ | CAF | CAE | CAD | 174.3° | 179.9° |
CAJ | CAF | CAE | NAG | 6.8° | 0.6° |
CAJ | CAF | CAA | H10 | 5.9° | 0.0° |
NAI | CAJ | CAF | CAE | 10.2° | 9.9° |
CAJ | NAI | CAK | CAN | 89.3° | 7.1° |
CAJ | NAI | CAK | CAR | 89.2° | 173.2° |
CAJ | NAI | CAK | CAH | 176.7° | 180.0° |
CAJ | NAI | CAH | NAG | 32.9° | 32.8° |
CAJ | NAI | CAH | CAL | 89.4° | 87.4° |
CAJ | NAI | CAH | H5 | 151.7° | 153.0° |
CAF | CAE | CAD | CAC | 1.4° | 0.2° |
CAF | CAE | CAD | NAG | 178.9° | 179.5° |
CAF | CAE | NAG | CAH | 17.6° | 28.6° |
CAF | CAE | NAG | H6 | 103.8° | 151.4° |
CAF | CAE | CAD | H7 | 178.6° | 179.7° |
CAE | CAF | CAA | H10 | 176.5° | 179.6° |
CAO | CAP | CAQ | H13 | 180.0° | 180.0° |
CAP | CAO | CAN | H12 | 180.0° | 179.9° |
CAO | CAP | CAQ | CAR | 0.7° | 0.3° |
CAP | CAO | CAN | CAK | 2.7° | 0.1° |
CAP | CAO | CAN | H11 | 177.4° | 179.9° |
CAO | CAP | CAQ | H14 | 179.3° | 180.0° |
CAQ | CAP | CAO | CAN | 0.8° | 0.0° |
CAP | CAQ | CAR | H14 | 180.0° | 179.8° |
CAP | CAQ | CAR | CAK | 0.3° | 0.5° |
CAQ | CAP | CAO | H12 | 179.3° | 180.0° |
CAP | CAQ | CAR | H15 | 179.7° | 180.0° |
CAO | CAN | CAK | H11 | 180.0° | 179.9° |
CAO | CAN | CAK | CAR | 3.1° | 0.3° |
CAO | CAN | CAK | NAI | 178.4° | 180.0° |
CAN | CAO | CAP | H13 | 179.3° | 180.0° |
CAC | CAD | CAE | H7 | 180.0° | 179.9° |
CAC | CAD | CAE | NAG | 179.7° | 179.3° |
CAD | CAC | CAB | H9 | 179.1° | 179.7° |
CAQ | CAR | CAK | CAN | 1.5° | 0.5° |
CAQ | CAR | CAK | H15 | 180.0° | 179.5° |
CAQ | CAR | CAK | NAI | 179.9° | 179.7° |
CAR | CAQ | CAP | H13 | 179.3° | 179.7° |
CAN | CAK | CAR | NAI | 178.4° | 179.7° |
CAN | CAK | NAI | CAH | 87.4° | 172.9° |
CAK | CAN | CAO | H12 | 177.3° | 180.0° |
CAN | CAK | CAR | H15 | 178.5° | 179.9° |
CAR | CAK | NAI | CAH | 94.2° | 6.9° |
CAR | CAK | CAN | H11 | 177.0° | 179.8° |
CAK | CAR | CAQ | H14 | 179.7° | 179.7° |
CAK | NAI | CAH | NAG | 143.8° | 147.2° |
CAK | NAI | CAH | CAL | 93.9° | 92.7° |
CAK | NAI | CAH | H5 | 24.9° | 27.0° |
NAI | CAK | CAN | H11 | 1.6° | 0.1° |
NAI | CAK | CAR | H15 | 0.1° | 0.2° |
NAI | CAH | NAG | CAE | 35.7° | 43.4° |
NAI | CAH | CAL | CAW | 17.1° | 145.3° |
NAI | CAH | NAG | CAL | 120.2° | 120.2° |
NAI | CAH | NAG | H5 | 119.0° | 120.2° |
NAI | CAH | CAL | H5 | 118.4° | 119.7° |
NAI | CAH | CAL | CAS | 160.6° | 34.1° |
NAI | CAH | NAG | H6 | 85.7° | 136.6° |
CAD | CAE | NAG | CAH | 161.4° | 151.9° |
CAD | CAE | NAG | H6 | 77.3° | 28.1° |
CAE | CAD | CAC | H8 | 179.1° | 179.9° |
CAE | NAG | CAH | H6 | 121.3° | 180.0° |
CAE | NAG | CAH | CAL | 84.5° | 76.8° |
CAE | NAG | CAH | H5 | 154.7° | 163.5° |
NAG | CAE | CAD | H7 | 0.3° | 0.8° |
CAL | CAW | CAV | H4 | 180.0° | 179.4° |
CAW | CAL | CAH | NAG | 104.3° | 24.7° |
CAW | CAL | CAH | CAS | 177.7° | 179.4° |
CAL | CAW | CAV | CAU | 3.4° | 0.3° |
CAW | CAL | CAS | FAX | 178.2° | 179.7° |
CAW | CAL | CAS | CAT | 1.5° | 0.6° |
CAL | CAW | CAV | H3 | 176.6° | 179.7° |
CAW | CAL | CAH | H5 | 135.5° | 95.0° |
CAV | CAW | CAL | CAH | 179.6° | 180.0° |
CAV | CAW | CAL | CAS | 2.7° | 0.6° |
CAW | CAV | CAU | H3 | 180.0° | 180.0° |
CAW | CAV | CAU | CAT | 2.8° | 0.0° |
CAW | CAV | CAU | H2 | 177.3° | 180.0° |
NAG | CAH | CAL | H5 | 120.2° | 119.6° |
NAG | CAH | CAL | CAS | 78.0° | 154.7° |
CAH | CAL | CAS | FAX | 0.3° | 0.3° |
CAH | CAL | CAS | CAT | 179.4° | 180.0° |
CAH | CAL | CAW | H4 | 0.4° | 0.6° |
CAL | CAH | NAG | H6 | 154.2° | 103.2° |
CAL | CAS | FAX | CAT | 179.7° | 179.7° |
CAL | CAS | CAT | CAU | 1.0° | 0.3° |
CAL | CAS | CAT | H1 | 179.0° | 179.8° |
CAS | CAL | CAW | H4 | 177.3° | 180.0° |
CAS | CAL | CAH | H5 | 42.3° | 85.6° |
CAV | CAU | CAT | CAS | 1.6° | 0.0° |
CAV | CAU | CAT | H2 | 180.0° | 180.0° |
CAV | CAU | CAT | H1 | 178.4° | 179.9° |
CAU | CAV | CAW | H4 | 176.6° | 179.7° |
FAX | CAS | CAT | CAU | 178.7° | 180.0° |
FAX | CAS | CAT | H1 | 1.3° | 0.1° |
CAS | CAT | CAU | H1 | 180.0° | 180.0° |
CAS | CAT | CAU | H2 | 178.4° | 180.0° |
CAT | CAU | CAV | H3 | 177.2° | 180.0° |
H1 | CAT | CAU | H2 | 1.5° | 0.0° |
H2 | CAU | CAV | H3 | 2.7° | 0.0° |
H3 | CAV | CAW | H4 | 3.4° | 0.3° |
H5 | CAH | NAG | H6 | 33.3° | 16.4° |
H7 | CAD | CAC | H8 | 0.9° | 0.0° |
H8 | CAC | CAB | H9 | 0.9° | 0.2° |
H9 | CAB | CAA | H10 | 1.3° | 0.0° |
H11 | CAN | CAO | H12 | 2.6° | 0.1° |
H12 | CAO | CAP | H13 | 0.7° | 0.0° |
H13 | CAP | CAQ | H14 | 0.7° | 0.0° |
H14 | CAQ | CAR | H15 | 0.3° | 0.2° |