8HR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAJ | CAI | doub | 1.36Å | 1.38Å | Aromatic |
CAJ | CAB | sing | 1.41Å | 1.37Å | Aromatic |
CAC | CAB | sing | 1.40Å | 1.38Å | Aromatic |
CAC | CAD | doub | 1.36Å | 1.40Å | Aromatic |
CAI | CAH | sing | 1.40Å | 1.37Å | Aromatic |
CAB | CAA | doub | 1.42Å | 1.38Å | Aromatic |
CAD | CAE | sing | 1.41Å | 1.41Å | Aromatic |
CBD | CBC | doub | 1.38Å | 1.39Å | Aromatic |
CBD | CAK | sing | 1.39Å | 1.39Å | Aromatic |
CAH | CAK | sing | 1.48Å | 1.37Å | |
CAH | NAG | doub | 1.32Å | 1.35Å | Aromatic |
CBC | CBB | sing | 1.38Å | 1.39Å | Aromatic |
CAA | NAG | sing | 1.34Å | 1.34Å | Aromatic |
CAA | CAF | sing | 1.41Å | 1.38Å | Aromatic |
CAK | CAZ | doub | 1.39Å | 1.39Å | Aromatic |
CAE | CAF | doub | 1.38Å | 1.40Å | Aromatic |
CAE | CAL | sing | 1.48Å | 1.40Å | |
CAO | CAP | sing | 1.53Å | 1.52Å | |
CAO | NAM | sing | 1.47Å | 1.49Å | |
CAP | NAQ | sing | 1.47Å | 1.48Å | |
CAY | CAX | sing | 1.53Å | 1.53Å | |
CBB | CBA | doub | 1.38Å | 1.39Å | Aromatic |
CAZ | CBA | sing | 1.38Å | 1.39Å | Aromatic |
OAU | CAT | doub | 1.21Å | 1.23Å | |
CAL | NAM | sing | 1.35Å | 1.36Å | |
CAL | OAN | doub | 1.22Å | 1.23Å | |
NAM | CAS | sing | 1.47Å | 1.51Å | |
CAW | CAX | sing | 1.53Å | 1.53Å | |
CAW | OAV | sing | 1.45Å | 1.42Å | |
NAQ | CAT | sing | 1.35Å | 1.34Å | |
NAQ | CAR | sing | 1.47Å | 1.49Å | |
CAT | OAV | sing | 1.35Å | 1.36Å | |
CAR | CAS | sing | 1.53Å | 1.55Å | |
CAC | H1 | sing | 1.08Å | 1.08Å | |
CAD | H2 | sing | 1.08Å | 1.08Å | |
CAF | H3 | sing | 1.08Å | 1.08Å | |
CAI | H4 | sing | 1.08Å | 1.08Å | |
CAJ | CL1 | sing | 1.74Å | 1.03Å | |
CAO | H6 | sing | 1.09Å | 1.10Å | |
CAO | H7 | sing | 1.09Å | 1.10Å | |
CAP | H8 | sing | 1.09Å | 1.10Å | |
CAP | H9 | sing | 1.09Å | 1.10Å | |
CAR | H10 | sing | 1.09Å | 1.10Å | |
CAR | H11 | sing | 1.09Å | 1.10Å | |
CAS | H12 | sing | 1.09Å | 1.10Å | |
CAS | H13 | sing | 1.09Å | 1.10Å | |
CAW | H14 | sing | 1.09Å | 1.10Å | |
CAW | H15 | sing | 1.09Å | 1.10Å | |
CAX | H16 | sing | 1.09Å | 1.10Å | |
CAX | H17 | sing | 1.09Å | 1.10Å | |
CAY | H18 | sing | 1.09Å | 1.10Å | |
CAY | H19 | sing | 1.09Å | 1.10Å | |
CAY | H20 | sing | 1.09Å | 1.10Å | |
CAZ | H21 | sing | 1.08Å | 1.08Å | |
CBA | H22 | sing | 1.08Å | 1.08Å | |
CBB | H23 | sing | 1.08Å | 1.08Å | |
CBC | H24 | sing | 1.08Å | 1.08Å | |
CBD | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAI | CAJ | CAB | 122.8° | 118.3° |
CAJ | CAI | CAH | 116.4° | 119.9° |
CAJ | CAI | H4 | 121.8° | 120.1° |
CAI | CAJ | CL1 | 118.6° | 120.9° |
CAJ | CAB | CAC | 120.6° | 121.0° |
CAJ | CAB | CAA | 117.8° | 119.1° |
CAB | CAJ | CL1 | 118.6° | 120.8° |
CAB | CAC | CAD | 119.1° | 120.0° |
CAC | CAB | CAA | 121.7° | 119.9° |
CAB | CAC | H1 | 120.5° | 120.0° |
CAC | CAD | CAE | 119.9° | 120.7° |
CAD | CAC | H1 | 120.4° | 120.0° |
CAC | CAD | H2 | 120.0° | 119.7° |
CAI | CAH | CAK | 119.5° | 119.3° |
CAI | CAH | NAG | 121.6° | 121.5° |
CAH | CAI | H4 | 121.8° | 120.1° |
CAB | CAA | NAG | 119.8° | 119.9° |
CAB | CAA | CAF | 119.4° | 119.3° |
CAD | CAE | CAF | 119.1° | 120.6° |
CAD | CAE | CAL | 123.6° | 119.7° |
CAE | CAD | H2 | 120.1° | 119.6° |
CBC | CBD | CAK | 119.5° | 119.9° |
CBD | CBC | CBB | 121.0° | 120.1° |
CBD | CBC | H24 | 119.5° | 119.9° |
CBC | CBD | H25 | 120.3° | 120.0° |
CBD | CAK | CAH | 123.4° | 120.1° |
CBD | CAK | CAZ | 119.9° | 119.8° |
CAK | CBD | H25 | 120.3° | 120.1° |
CAK | CAH | NAG | 118.8° | 119.2° |
CAH | CAK | CAZ | 116.7° | 120.1° |
CAH | NAG | CAA | 121.6° | 121.3° |
CBC | CBB | CBA | 119.0° | 120.3° |
CBC | CBB | H23 | 120.5° | 119.9° |
CBB | CBC | H24 | 119.5° | 120.0° |
NAG | CAA | CAF | 120.7° | 120.8° |
CAA | CAF | CAE | 120.8° | 119.5° |
CAA | CAF | H3 | 119.6° | 120.2° |
CAK | CAZ | CBA | 119.9° | 119.9° |
CAK | CAZ | H21 | 120.0° | 120.1° |
CAF | CAE | CAL | 117.3° | 119.7° |
CAE | CAF | H3 | 119.6° | 120.3° |
CAE | CAL | NAM | 120.2° | 120.0° |
CAE | CAL | OAN | 118.0° | 120.0° |
CAP | CAO | NAM | 111.5° | 108.6° |
CAO | CAP | NAQ | 109.9° | 108.6° |
CAP | CAO | H6 | 109.0° | 109.6° |
CAP | CAO | H7 | 109.0° | 109.6° |
CAO | CAP | H8 | 109.3° | 109.6° |
CAO | CAP | H9 | 109.4° | 109.6° |
CAO | NAM | CAL | 122.1° | 120.6° |
CAO | NAM | CAS | 117.1° | 118.8° |
NAM | CAO | H6 | 109.0° | 109.6° |
NAM | CAO | H7 | 109.0° | 109.6° |
CAP | NAQ | CAT | 117.8° | 120.6° |
CAP | NAQ | CAR | 119.8° | 118.8° |
NAQ | CAP | H8 | 109.4° | 109.6° |
NAQ | CAP | H9 | 109.3° | 109.6° |
CAY | CAX | CAW | 110.2° | 109.5° |
CAY | CAX | H16 | 109.3° | 109.5° |
CAY | CAX | H17 | 109.3° | 109.5° |
CAX | CAY | H18 | 109.5° | 109.5° |
CAX | CAY | H19 | 109.5° | 109.5° |
CAX | CAY | H20 | 109.5° | 109.5° |
CBB | CBA | CAZ | 120.7° | 120.1° |
CBB | CBA | H22 | 119.7° | 119.9° |
CBA | CBB | H23 | 120.5° | 119.9° |
CBA | CAZ | H21 | 120.1° | 120.1° |
CAZ | CBA | H22 | 119.6° | 120.0° |
OAU | CAT | NAQ | 118.8° | 120.0° |
OAU | CAT | OAV | 119.6° | 120.0° |
NAM | CAL | OAN | 121.6° | 120.0° |
CAL | NAM | CAS | 120.8° | 120.6° |
NAM | CAS | CAR | 111.8° | 108.7° |
NAM | CAS | H12 | 108.9° | 109.6° |
NAM | CAS | H13 | 108.9° | 109.8° |
CAX | CAW | OAV | 107.6° | 109.5° |
CAX | CAW | H14 | 109.9° | 109.4° |
CAX | CAW | H15 | 109.9° | 109.4° |
CAW | CAX | H16 | 109.3° | 109.4° |
CAW | CAX | H17 | 109.3° | 109.5° |
CAW | OAV | CAT | 110.8° | 117.0° |
OAV | CAW | H14 | 110.0° | 109.5° |
OAV | CAW | H15 | 109.9° | 109.5° |
CAT | NAQ | CAR | 122.4° | 120.6° |
NAQ | CAT | OAV | 121.6° | 120.0° |
NAQ | CAR | CAS | 110.7° | 108.6° |
NAQ | CAR | H10 | 109.1° | 109.6° |
NAQ | CAR | H11 | 109.2° | 109.7° |
CAS | CAR | H10 | 109.2° | 109.7° |
CAS | CAR | H11 | 109.2° | 109.6° |
CAR | CAS | H12 | 108.9° | 109.6° |
CAR | CAS | H13 | 108.9° | 109.6° |
H6 | CAO | H7 | 109.5° | 109.7° |
H8 | CAP | H9 | 109.5° | 109.7° |
H10 | CAR | H11 | 109.5° | 109.6° |
H12 | CAS | H13 | 109.5° | 109.6° |
H14 | CAW | H15 | 109.5° | 109.4° |
H16 | CAX | H17 | 109.5° | 109.4° |
H18 | CAY | H19 | 109.5° | 109.4° |
H18 | CAY | H20 | 109.5° | 109.5° |
H19 | CAY | H20 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAI | CAJ | CAB | CL1 | 180.0° | 179.9° |
CAI | CAJ | CAB | CAC | 179.5° | 179.9° |
CAJ | CAI | CAH | H4 | 180.0° | 179.8° |
CAI | CAJ | CAB | CAA | 0.9° | 0.0° |
CAJ | CAI | CAH | CAK | 179.2° | 179.9° |
CAJ | CAI | CAH | NAG | 0.1° | 0.3° |
CAJ | CAB | CAC | CAA | 179.6° | 179.9° |
CAJ | CAB | CAC | CAD | 179.0° | 180.0° |
CAB | CAJ | CAI | CAH | 0.5° | 0.1° |
CAJ | CAB | CAA | NAG | 0.8° | 0.1° |
CAJ | CAB | CAA | CAF | 179.4° | 179.7° |
CAJ | CAB | CAC | H1 | 1.0° | 0.1° |
CAB | CAJ | CAI | H4 | 179.5° | 179.7° |
CAB | CAC | CAD | H1 | 180.0° | 179.9° |
CAB | CAC | CAD | CAE | 1.0° | 0.1° |
CAC | CAB | CAA | NAG | 179.6° | 180.0° |
CAC | CAB | CAA | CAF | 0.1° | 0.4° |
CAB | CAC | CAD | H2 | 179.0° | 179.9° |
CAC | CAB | CAJ | CL1 | 0.4° | 0.0° |
CAD | CAC | CAB | CAA | 0.5° | 0.1° |
CAC | CAD | CAE | H2 | 180.0° | 180.0° |
CAC | CAD | CAE | CAF | 1.1° | 0.3° |
CAC | CAD | CAE | CAL | 178.8° | 180.0° |
CAI | CAH | CAK | CBD | 9.4° | 0.7° |
CAI | CAH | CAK | NAG | 179.3° | 179.6° |
CAI | CAH | NAG | CAA | 0.0° | 0.4° |
CAI | CAH | CAK | CAZ | 172.3° | 179.6° |
CAH | CAI | CAJ | CL1 | 179.5° | 179.8° |
CAB | CAA | NAG | CAH | 0.4° | 0.3° |
CAB | CAA | NAG | CAF | 179.8° | 179.7° |
CAB | CAA | CAF | CAE | 0.3° | 0.6° |
CAA | CAB | CAC | H1 | 179.5° | 180.0° |
CAB | CAA | CAF | H3 | 179.7° | 179.7° |
CAA | CAB | CAJ | CL1 | 179.1° | 179.9° |
CAD | CAE | CAF | CAA | 0.8° | 0.5° |
CAD | CAE | CAF | CAL | 179.9° | 179.7° |
CAD | CAE | CAL | NAM | 67.1° | 128.6° |
CAD | CAE | CAL | OAN | 118.1° | 51.4° |
CAE | CAD | CAC | H1 | 178.9° | 180.0° |
CAD | CAE | CAF | H3 | 179.2° | 179.7° |
CBC | CBD | CAK | H25 | 180.0° | 179.4° |
CBC | CBD | CAK | CAH | 178.7° | 179.7° |
CBD | CBC | CBB | H24 | 180.0° | 179.8° |
CBC | CBD | CAK | CAZ | 0.5° | 0.6° |
CBD | CBC | CBB | CBA | 0.2° | 0.3° |
CBD | CBC | CBB | H23 | 179.9° | 179.8° |
CBD | CAK | CAH | CAZ | 178.3° | 179.7° |
CBD | CAK | CAH | NAG | 169.9° | 179.7° |
CAK | CBD | CBC | CBB | 0.3° | 0.6° |
CBD | CAK | CAZ | CBA | 0.6° | 0.3° |
CBD | CAK | CAZ | H21 | 179.4° | 179.7° |
CAK | CBD | CBC | H24 | 179.7° | 179.7° |
CAK | CAH | NAG | CAA | 179.3° | 180.0° |
CAH | CAK | CAZ | CBA | 178.9° | 180.0° |
CAK | CAH | CAI | H4 | 0.8° | 0.1° |
CAH | CAK | CAZ | H21 | 1.1° | 0.0° |
CAH | CAK | CBD | H25 | 1.2° | 0.3° |
CAH | NAG | CAA | CAF | 179.8° | 179.9° |
NAG | CAH | CAK | CAZ | 8.4° | 0.0° |
NAG | CAH | CAI | H4 | 179.9° | 179.5° |
CBC | CBB | CBA | H23 | 180.0° | 180.0° |
CBC | CBB | CBA | CAZ | 0.2° | 0.0° |
CBC | CBB | CBA | H22 | 179.7° | 180.0° |
CBB | CBC | CBD | H25 | 179.7° | 180.0° |
NAG | CAA | CAF | CAE | 179.5° | 179.8° |
NAG | CAA | CAF | H3 | 0.5° | 0.0° |
CAA | CAF | CAE | H3 | 180.0° | 179.7° |
CAA | CAF | CAE | CAL | 179.2° | 179.7° |
CAK | CAZ | CBA | CBB | 0.5° | 0.0° |
CAK | CAZ | CBA | H21 | 180.0° | 180.0° |
CAK | CAZ | CBA | H22 | 179.5° | 179.9° |
CAZ | CAK | CBD | H25 | 179.5° | 180.0° |
CAF | CAE | CAL | NAM | 112.9° | 51.7° |
CAF | CAE | CAL | OAN | 61.9° | 128.3° |
CAF | CAE | CAD | H2 | 178.8° | 179.7° |
CAE | CAL | NAM | CAO | 3.0° | 3.8° |
CAE | CAL | NAM | OAN | 174.6° | 180.0° |
CAE | CAL | NAM | CAS | 175.9° | 176.3° |
CAL | CAE | CAD | H2 | 1.2° | 0.0° |
CAL | CAE | CAF | H3 | 0.8° | 0.0° |
CAP | CAO | NAM | H6 | 120.3° | 119.8° |
CAP | CAO | NAM | H7 | 120.3° | 119.7° |
CAO | CAP | NAQ | H8 | 120.1° | 119.8° |
CAO | CAP | NAQ | H9 | 120.1° | 119.7° |
CAP | CAO | NAM | CAL | 145.5° | 124.8° |
CAP | CAO | NAM | CAS | 33.5° | 55.3° |
CAO | CAP | NAQ | CAT | 153.0° | 124.8° |
CAO | CAP | NAQ | CAR | 27.2° | 55.2° |
CAP | CAO | H6 | H7 | 119.1° | 120.4° |
CAO | CAP | H8 | H9 | 119.8° | 120.4° |
NAM | CAO | CAP | NAQ | 58.2° | 49.5° |
CAO | NAM | CAL | CAS | 178.9° | 179.9° |
CAO | NAM | CAL | OAN | 177.6° | 176.2° |
CAO | NAM | CAS | CAR | 21.1° | 55.2° |
NAM | CAO | H6 | H7 | 119.1° | 120.4° |
NAM | CAO | CAP | H8 | 61.9° | 70.3° |
NAM | CAO | CAP | H9 | 178.2° | 169.2° |
CAO | NAM | CAS | H12 | 141.4° | 175.0° |
CAO | NAM | CAS | H13 | 99.3° | 64.6° |
CAP | NAQ | CAT | OAU | 0.7° | 0.0° |
CAP | NAQ | CAT | CAR | 179.8° | 180.0° |
CAP | NAQ | CAT | OAV | 179.6° | 180.0° |
CAP | NAQ | CAR | CAS | 26.6° | 55.2° |
NAQ | CAP | CAO | H6 | 62.1° | 70.3° |
NAQ | CAP | CAO | H7 | 178.5° | 169.2° |
NAQ | CAP | H8 | H9 | 119.8° | 120.4° |
CAP | NAQ | CAR | H10 | 146.8° | 175.0° |
CAP | NAQ | CAR | H11 | 93.6° | 64.6° |
CAY | CAX | CAW | H16 | 120.1° | 120.0° |
CAY | CAX | CAW | H17 | 120.1° | 120.0° |
CAY | CAX | CAW | OAV | 171.2° | 180.0° |
CAY | CAX | CAW | H14 | 51.4° | 59.9° |
CAY | CAX | CAW | H15 | 69.1° | 60.0° |
CAY | CAX | H16 | H17 | 119.7° | 120.0° |
CAX | CAY | H18 | H19 | 120.0° | 120.0° |
CAX | CAY | H18 | H20 | 120.0° | 120.0° |
CAX | CAY | H19 | H20 | 120.0° | 120.0° |
CBB | CBA | CAZ | H22 | 180.0° | 179.9° |
CBB | CBA | CAZ | H21 | 179.5° | 180.0° |
CBA | CBB | CBC | H24 | 179.8° | 179.9° |
CAZ | CBA | CBB | H23 | 179.8° | 179.9° |
OAU | CAT | OAV | CAW | 54.0° | 0.1° |
OAU | CAT | NAQ | OAV | 178.9° | 179.9° |
OAU | CAT | NAQ | CAR | 179.1° | 180.0° |
CAL | NAM | CAS | CAR | 160.0° | 124.8° |
CAL | NAM | CAO | H6 | 94.2° | 115.4° |
CAL | NAM | CAO | H7 | 25.1° | 5.1° |
CAL | NAM | CAS | H12 | 39.7° | 5.1° |
CAL | NAM | CAS | H13 | 79.6° | 115.4° |
OAN | CAL | NAM | CAS | 1.3° | 3.7° |
NAM | CAS | CAR | NAQ | 51.1° | 49.4° |
NAM | CAS | CAR | H12 | 120.3° | 119.7° |
NAM | CAS | CAR | H13 | 120.3° | 119.9° |
CAS | NAM | CAO | H6 | 86.8° | 64.5° |
CAS | NAM | CAO | H7 | 153.8° | 175.0° |
NAM | CAS | CAR | H10 | 171.3° | 169.2° |
NAM | CAS | CAR | H11 | 69.1° | 70.5° |
NAM | CAS | H12 | H13 | 118.9° | 120.5° |
CAX | CAW | OAV | H14 | 119.7° | 120.0° |
CAX | CAW | OAV | H15 | 119.7° | 120.0° |
CAX | CAW | OAV | CAT | 172.8° | 180.0° |
CAX | CAW | H14 | H15 | 120.9° | 119.9° |
CAW | CAX | H16 | H17 | 119.7° | 119.9° |
CAW | CAX | CAY | H18 | 180.0° | 60.0° |
CAW | CAX | CAY | H19 | 60.0° | 60.0° |
CAW | CAX | CAY | H20 | 60.0° | 180.0° |
CAW | OAV | CAT | NAQ | 127.1° | 180.0° |
OAV | CAW | H14 | H15 | 120.9° | 120.0° |
OAV | CAW | CAX | H16 | 68.7° | 60.0° |
OAV | CAW | CAX | H17 | 51.1° | 60.0° |
CAT | NAQ | CAR | CAS | 153.2° | 124.8° |
CAT | NAQ | CAP | H8 | 86.9° | 115.5° |
CAT | NAQ | CAP | H9 | 33.0° | 5.0° |
CAT | NAQ | CAR | H10 | 33.0° | 5.0° |
CAT | NAQ | CAR | H11 | 86.6° | 115.4° |
CAR | NAQ | CAT | OAV | 0.2° | 0.0° |
NAQ | CAR | CAS | H10 | 120.2° | 119.8° |
NAQ | CAR | CAS | H11 | 120.2° | 119.9° |
CAR | NAQ | CAP | H8 | 92.9° | 64.6° |
CAR | NAQ | CAP | H9 | 147.2° | 174.9° |
NAQ | CAR | H10 | H11 | 119.4° | 120.5° |
NAQ | CAR | CAS | H12 | 171.5° | 169.2° |
NAQ | CAR | CAS | H13 | 69.2° | 70.5° |
CAT | OAV | CAW | H14 | 53.1° | 60.0° |
CAT | OAV | CAW | H15 | 67.5° | 60.0° |
CAS | CAR | H10 | H11 | 119.4° | 120.3° |
CAR | CAS | H12 | H13 | 119.0° | 120.3° |
H1 | CAC | CAD | H2 | 1.1° | 0.0° |
H4 | CAI | CAJ | CL1 | 0.5° | 0.4° |
H6 | CAO | CAP | H8 | 177.8° | 169.9° |
H6 | CAO | CAP | H9 | 57.9° | 49.4° |
H7 | CAO | CAP | H8 | 58.4° | 49.4° |
H7 | CAO | CAP | H9 | 61.5° | 71.1° |
H10 | CAR | CAS | H12 | 68.3° | 71.1° |
H10 | CAR | CAS | H13 | 51.0° | 49.3° |
H11 | CAR | CAS | H12 | 51.3° | 49.3° |
H11 | CAR | CAS | H13 | 170.6° | 169.6° |
H14 | CAW | CAX | H16 | 171.5° | 60.1° |
H14 | CAW | CAX | H17 | 68.7° | 180.0° |
H15 | CAW | CAX | H16 | 51.0° | 180.0° |
H15 | CAW | CAX | H17 | 170.8° | 60.1° |
H16 | CAX | CAY | H18 | 59.9° | 180.0° |
H16 | CAX | CAY | H19 | 60.1° | 60.0° |
H16 | CAX | CAY | H20 | 179.9° | 60.0° |
H17 | CAX | CAY | H18 | 59.9° | 60.0° |
H17 | CAX | CAY | H19 | 179.9° | 180.0° |
H17 | CAX | CAY | H20 | 60.1° | 60.0° |
H18 | CAY | H19 | H20 | 120.0° | 120.0° |
H21 | CAZ | CBA | H22 | 0.5° | 0.0° |
H22 | CBA | CBB | H23 | 0.2° | 0.0° |
H23 | CBB | CBC | H24 | 0.2° | 0.0° |
H24 | CBC | CBD | H25 | 0.3° | 0.2° |