EQD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAX | CAW | sing | 1.36Å | 1.36Å | |
CAV | CAW | doub | 1.39Å | 1.38Å | Aromatic |
CAV | CAT | sing | 1.39Å | 1.38Å | Aromatic |
OAU | CAT | sing | 1.36Å | 1.35Å | |
CAW | CAB | sing | 1.39Å | 1.38Å | Aromatic |
CAT | CAR | doub | 1.39Å | 1.38Å | Aromatic |
CAB | CLB | sing | 1.74Å | 1.72Å | |
CAB | CAC | doub | 1.38Å | 1.40Å | Aromatic |
CAR | CAC | sing | 1.38Å | 1.41Å | Aromatic |
CAR | CLR | sing | 1.74Å | 1.76Å | |
CAC | CAD | sing | 1.51Å | 1.42Å | |
CAO | CAP | doub | 1.38Å | 1.39Å | Aromatic |
CAO | CAN | sing | 1.38Å | 1.39Å | Aromatic |
CAP | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
CAD | CAE | sing | 1.53Å | 1.52Å | |
CAN | CAM | doub | 1.38Å | 1.39Å | Aromatic |
CAQ | CAL | doub | 1.38Å | 1.39Å | Aromatic |
CAM | CAL | sing | 1.38Å | 1.38Å | Aromatic |
CAL | CAK | sing | 1.51Å | 1.39Å | |
CAE | CAF | sing | 1.51Å | 1.55Å | |
CAK | NAJ | sing | 1.47Å | 1.48Å | |
CAF | NAJ | sing | 1.35Å | 1.35Å | Aromatic |
CAF | NAG | doub | 1.30Å | 1.34Å | Aromatic |
NAJ | CAI | sing | 1.37Å | 1.33Å | Aromatic |
NAG | CAH | sing | 1.34Å | 1.34Å | Aromatic |
CAI | CAH | doub | 1.35Å | 1.34Å | Aromatic |
CAD | H1 | sing | 1.09Å | 1.10Å | |
CAD | H2 | sing | 1.09Å | 1.10Å | |
CAE | H3 | sing | 1.09Å | 1.10Å | |
CAE | H4 | sing | 1.09Å | 1.10Å | |
CAH | H5 | sing | 1.08Å | 1.08Å | |
CAI | H6 | sing | 1.08Å | 1.08Å | |
CAK | H7 | sing | 1.09Å | 1.10Å | |
CAK | H8 | sing | 1.09Å | 1.10Å | |
CAM | H9 | sing | 1.08Å | 1.08Å | |
CAN | H10 | sing | 1.08Å | 1.08Å | |
CAO | H11 | sing | 1.08Å | 1.08Å | |
CAP | H12 | sing | 1.08Å | 1.08Å | |
CAQ | H13 | sing | 1.08Å | 1.08Å | |
CAV | H14 | sing | 1.08Å | 1.08Å | |
OAU | H15 | sing | 0.97Å | 0.95Å | |
OAX | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAX | CAW | CAV | 121.7° | 120.1° |
OAX | CAW | CAB | 116.8° | 120.0° |
CAW | OAX | H16 | 109.5° | 114.0° |
CAW | CAV | CAT | 118.2° | 120.0° |
CAV | CAW | CAB | 121.5° | 119.9° |
CAW | CAV | H14 | 120.9° | 120.0° |
CAV | CAT | OAU | 121.5° | 120.0° |
CAV | CAT | CAR | 122.2° | 119.9° |
CAT | CAV | H14 | 120.9° | 120.0° |
OAU | CAT | CAR | 116.3° | 120.0° |
CAT | OAU | H15 | 109.5° | 114.0° |
CAW | CAB | CLB | 118.9° | 120.0° |
CAW | CAB | CAC | 120.3° | 120.0° |
CAT | CAR | CAC | 119.5° | 120.0° |
CAT | CAR | CLR | 117.4° | 120.0° |
CLB | CAB | CAC | 120.7° | 120.0° |
CAB | CAC | CAR | 118.3° | 120.1° |
CAB | CAC | CAD | 118.9° | 119.9° |
CAC | CAR | CLR | 123.1° | 120.0° |
CAR | CAC | CAD | 122.7° | 119.9° |
CAC | CAD | CAE | 114.5° | 109.5° |
CAC | CAD | H1 | 108.2° | 109.5° |
CAC | CAD | H2 | 108.2° | 109.4° |
CAP | CAO | CAN | 118.8° | 120.0° |
CAO | CAP | CAQ | 119.5° | 120.0° |
CAP | CAO | H11 | 120.6° | 120.0° |
CAO | CAP | H12 | 120.3° | 120.0° |
CAO | CAN | CAM | 121.8° | 120.0° |
CAO | CAN | H10 | 119.1° | 119.9° |
CAN | CAO | H11 | 120.6° | 120.1° |
CAP | CAQ | CAL | 121.8° | 120.0° |
CAQ | CAP | H12 | 120.3° | 119.9° |
CAP | CAQ | H13 | 119.1° | 120.1° |
CAD | CAE | CAF | 111.2° | 109.5° |
CAE | CAD | H1 | 108.2° | 109.5° |
CAE | CAD | H2 | 108.2° | 109.4° |
CAD | CAE | H3 | 109.0° | 109.5° |
CAD | CAE | H4 | 109.0° | 109.4° |
CAN | CAM | CAL | 119.4° | 120.0° |
CAN | CAM | H9 | 120.3° | 120.0° |
CAM | CAN | H10 | 119.1° | 120.0° |
CAQ | CAL | CAM | 118.9° | 120.0° |
CAQ | CAL | CAK | 118.7° | 120.0° |
CAL | CAQ | H13 | 119.1° | 120.0° |
CAM | CAL | CAK | 122.4° | 120.0° |
CAL | CAM | H9 | 120.3° | 120.0° |
CAL | CAK | NAJ | 116.0° | 109.5° |
CAL | CAK | H7 | 107.8° | 109.5° |
CAL | CAK | H8 | 107.8° | 109.5° |
CAE | CAF | NAJ | 127.5° | 125.6° |
CAE | CAF | NAG | 122.8° | 125.7° |
CAF | CAE | H3 | 109.1° | 109.5° |
CAF | CAE | H4 | 109.0° | 109.5° |
CAK | NAJ | CAF | 130.3° | 126.4° |
CAK | NAJ | CAI | 122.8° | 126.4° |
NAJ | CAK | H7 | 107.8° | 109.5° |
NAJ | CAK | H8 | 107.8° | 109.5° |
NAJ | CAF | NAG | 109.7° | 108.7° |
CAF | NAJ | CAI | 106.8° | 107.2° |
CAF | NAG | CAH | 106.0° | 109.2° |
NAJ | CAI | CAH | 107.8° | 106.8° |
NAJ | CAI | H6 | 126.1° | 126.6° |
NAG | CAH | CAI | 109.6° | 108.1° |
NAG | CAH | H5 | 125.2° | 126.0° |
CAI | CAH | H5 | 125.2° | 126.0° |
CAH | CAI | H6 | 126.1° | 126.7° |
H1 | CAD | H2 | 109.5° | 109.5° |
H3 | CAE | H4 | 109.5° | 109.5° |
H7 | CAK | H8 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAX | CAW | CAV | CAB | 179.4° | 179.5° |
OAX | CAW | CAV | CAT | 179.6° | 180.0° |
OAX | CAW | CAB | CLB | 0.2° | 0.3° |
OAX | CAW | CAB | CAC | 179.3° | 180.0° |
OAX | CAW | CAV | H14 | 0.4° | 0.5° |
CAW | CAV | CAT | H14 | 180.0° | 179.4° |
CAW | CAV | CAT | OAU | 180.0° | 179.7° |
CAW | CAV | CAT | CAR | 1.1° | 0.2° |
CAV | CAW | CAB | CLB | 179.6° | 179.8° |
CAV | CAW | CAB | CAC | 0.1° | 0.5° |
CAV | CAW | OAX | H16 | 180.0° | 90.0° |
CAV | CAT | OAU | CAR | 178.9° | 180.0° |
CAT | CAV | CAW | CAB | 1.0° | 0.5° |
CAV | CAT | CAR | CAC | 0.1° | 0.1° |
CAV | CAT | CAR | CLR | 179.1° | 180.0° |
CAV | CAT | OAU | H15 | 180.0° | 90.1° |
OAU | CAT | CAR | CAC | 179.1° | 179.9° |
OAU | CAT | CAR | CLR | 0.2° | 0.0° |
OAU | CAT | CAV | H14 | 0.0° | 0.3° |
CAW | CAB | CLB | CAC | 179.5° | 179.8° |
CAW | CAB | CAC | CAR | 1.1° | 0.2° |
CAW | CAB | CAC | CAD | 178.4° | 179.7° |
CAB | CAW | CAV | H14 | 179.0° | 180.0° |
CAB | CAW | OAX | H16 | 0.6° | 90.5° |
CAT | CAR | CAC | CAB | 1.0° | 0.1° |
CAT | CAR | CAC | CLR | 179.2° | 179.9° |
CAT | CAR | CAC | CAD | 178.2° | 180.0° |
CAR | CAT | CAV | H14 | 178.9° | 179.7° |
CAR | CAT | OAU | H15 | 1.1° | 89.9° |
CLB | CAB | CAC | CAR | 179.4° | 179.9° |
CLB | CAB | CAC | CAD | 2.1° | 0.0° |
CAB | CAC | CAR | CAD | 177.2° | 179.9° |
CAB | CAC | CAR | CLR | 179.8° | 180.0° |
CAB | CAC | CAD | CAE | 99.3° | 89.9° |
CAB | CAC | CAD | H1 | 21.4° | 150.1° |
CAB | CAC | CAD | H2 | 139.9° | 30.0° |
CAR | CAC | CAD | CAE | 83.5° | 90.0° |
CAR | CAC | CAD | H1 | 155.8° | 30.0° |
CAR | CAC | CAD | H2 | 37.3° | 150.1° |
CLR | CAR | CAC | CAD | 2.6° | 0.1° |
CAC | CAD | CAE | H1 | 120.7° | 120.0° |
CAC | CAD | CAE | H2 | 120.8° | 119.9° |
CAC | CAD | CAE | CAF | 160.2° | 180.0° |
CAC | CAD | H1 | H2 | 117.7° | 120.0° |
CAC | CAD | CAE | H3 | 40.0° | 60.0° |
CAC | CAD | CAE | H4 | 79.5° | 60.0° |
CAP | CAO | CAN | H11 | 180.0° | 179.7° |
CAO | CAP | CAQ | H12 | 180.0° | 179.7° |
CAP | CAO | CAN | CAM | 0.2° | 0.0° |
CAO | CAP | CAQ | CAL | 0.6° | 0.5° |
CAP | CAO | CAN | H10 | 179.9° | 180.0° |
CAO | CAP | CAQ | H13 | 179.4° | 180.0° |
CAN | CAO | CAP | CAQ | 0.3° | 0.3° |
CAO | CAN | CAM | H10 | 180.0° | 180.0° |
CAO | CAN | CAM | CAL | 0.3° | 0.0° |
CAO | CAN | CAM | H9 | 179.7° | 180.0° |
CAN | CAO | CAP | H12 | 179.7° | 180.0° |
CAP | CAQ | CAL | H13 | 180.0° | 179.5° |
CAP | CAQ | CAL | CAM | 0.7° | 0.5° |
CAP | CAQ | CAL | CAK | 179.6° | 179.7° |
CAQ | CAP | CAO | H11 | 179.7° | 180.0° |
CAD | CAE | CAF | H3 | 120.3° | 120.0° |
CAD | CAE | CAF | H4 | 120.2° | 119.9° |
CAD | CAE | CAF | NAJ | 69.3° | 95.3° |
CAD | CAE | CAF | NAG | 111.1° | 84.4° |
CAE | CAD | H1 | H2 | 117.7° | 120.0° |
CAD | CAE | H3 | H4 | 119.2° | 120.0° |
CAN | CAM | CAL | CAQ | 0.6° | 0.3° |
CAN | CAM | CAL | H9 | 180.0° | 180.0° |
CAN | CAM | CAL | CAK | 179.4° | 179.9° |
CAM | CAN | CAO | H11 | 179.8° | 179.7° |
CAQ | CAL | CAM | CAK | 178.8° | 179.8° |
CAQ | CAL | CAK | NAJ | 148.2° | 96.5° |
CAQ | CAL | CAK | H7 | 27.3° | 23.5° |
CAQ | CAL | CAK | H8 | 90.8° | 143.4° |
CAQ | CAL | CAM | H9 | 179.4° | 179.7° |
CAL | CAQ | CAP | H12 | 179.4° | 179.7° |
CAM | CAL | CAK | NAJ | 32.9° | 83.7° |
CAM | CAL | CAK | H7 | 153.9° | 156.3° |
CAM | CAL | CAK | H8 | 88.0° | 36.4° |
CAL | CAM | CAN | H10 | 179.7° | 180.0° |
CAM | CAL | CAQ | H13 | 179.3° | 180.0° |
CAL | CAK | NAJ | H7 | 120.9° | 120.0° |
CAL | CAK | NAJ | H8 | 121.0° | 120.0° |
CAL | CAK | NAJ | CAF | 100.7° | 86.8° |
CAL | CAK | NAJ | CAI | 82.5° | 93.3° |
CAL | CAK | H7 | H8 | 117.0° | 120.0° |
CAK | CAL | CAM | H9 | 0.6° | 0.1° |
CAK | CAL | CAQ | H13 | 0.4° | 0.2° |
CAE | CAF | NAJ | CAK | 1.5° | 0.0° |
CAE | CAF | NAJ | NAG | 179.6° | 179.8° |
CAE | CAF | NAJ | CAI | 178.7° | 180.0° |
CAE | CAF | NAG | CAH | 179.5° | 180.0° |
CAF | CAE | CAD | H1 | 79.0° | 60.0° |
CAF | CAE | CAD | H2 | 39.5° | 60.1° |
CAF | CAE | H3 | H4 | 119.2° | 120.0° |
CAK | NAJ | CAF | CAI | 177.2° | 179.9° |
CAK | NAJ | CAF | NAG | 178.1° | 179.7° |
CAK | NAJ | CAI | CAH | 178.8° | 179.8° |
CAK | NAJ | CAI | H6 | 1.2° | 0.3° |
NAJ | CAK | H7 | H8 | 117.1° | 120.0° |
NAJ | CAF | NAG | CAH | 0.2° | 0.3° |
CAF | NAJ | CAI | CAH | 1.3° | 0.1° |
NAJ | CAF | CAE | H3 | 170.4° | 24.7° |
NAJ | CAF | CAE | H4 | 50.9° | 144.8° |
CAF | NAJ | CAI | H6 | 178.7° | 179.8° |
CAF | NAJ | CAK | H7 | 20.3° | 33.2° |
CAF | NAJ | CAK | H8 | 138.4° | 153.2° |
NAG | CAF | NAJ | CAI | 0.9° | 0.2° |
CAF | NAG | CAH | CAI | 0.7° | 0.2° |
NAG | CAF | CAE | H3 | 9.2° | 155.5° |
NAG | CAF | CAE | H4 | 128.7° | 35.5° |
CAF | NAG | CAH | H5 | 179.3° | 179.9° |
NAJ | CAI | CAH | NAG | 1.3° | 0.0° |
NAJ | CAI | CAH | H6 | 180.0° | 179.9° |
NAJ | CAI | CAH | H5 | 178.7° | 180.0° |
CAI | NAJ | CAK | H7 | 156.5° | 146.7° |
CAI | NAJ | CAK | H8 | 38.4° | 26.8° |
NAG | CAH | CAI | H5 | 180.0° | 179.9° |
NAG | CAH | CAI | H6 | 178.8° | 180.0° |
H1 | CAD | CAE | H3 | 160.7° | 180.0° |
H1 | CAD | CAE | H4 | 41.2° | 60.0° |
H2 | CAD | CAE | H3 | 80.8° | 60.0° |
H2 | CAD | CAE | H4 | 159.7° | 180.0° |
H5 | CAH | CAI | H6 | 1.2° | 0.1° |
H9 | CAM | CAN | H10 | 0.3° | 0.0° |
H10 | CAN | CAO | H11 | 0.1° | 0.3° |
H11 | CAO | CAP | H12 | 0.3° | 0.3° |
H12 | CAP | CAQ | H13 | 0.6° | 0.3° |