3A8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAE | CAC | doub | 1.38Å | 1.39Å | Aromatic |
CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
CAG | CAQ | doub | 1.39Å | 1.40Å | Aromatic |
CAD | CAF | doub | 1.38Å | 1.39Å | Aromatic |
CAQ | CAF | sing | 1.39Å | 1.40Å | Aromatic |
CAQ | CAS | sing | 1.48Å | 1.35Å | |
OAB | CAP | sing | 1.36Å | 1.36Å | |
CAI | CAP | doub | 1.39Å | 1.39Å | Aromatic |
CAI | CAK | sing | 1.38Å | 1.40Å | Aromatic |
CAP | CAH | sing | 1.39Å | 1.39Å | Aromatic |
CAS | NAL | doub | 1.32Å | 1.34Å | Aromatic |
CAS | CAU | sing | 1.40Å | 1.34Å | Aromatic |
NAL | NAN | sing | 1.29Å | 1.20Å | Aromatic |
CAK | CAR | doub | 1.38Å | 1.40Å | Aromatic |
CAH | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
NAN | CAT | sing | 1.37Å | 1.33Å | Aromatic |
CAU | CAT | doub | 1.38Å | 1.34Å | Aromatic |
CAU | CAV | sing | 1.50Å | 1.41Å | |
CAR | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
CAR | CAV | sing | 1.51Å | 1.41Å | |
CAT | CAO | sing | 1.47Å | 1.33Å | |
CAV | NAM | sing | 1.47Å | 1.48Å | |
CAO | NAM | sing | 1.35Å | 1.32Å | |
CAO | OAA | doub | 1.22Å | 1.23Å | |
CAJ | H1 | sing | 1.08Å | 1.08Å | |
CAH | H2 | sing | 1.08Å | 1.08Å | |
OAB | H3 | sing | 0.97Å | 0.95Å | |
CAI | H4 | sing | 1.08Å | 1.08Å | |
CAK | H5 | sing | 1.08Å | 1.08Å | |
CAV | H6 | sing | 1.09Å | 1.10Å | |
NAM | H7 | sing | 0.97Å | 1.00Å | |
NAN | H8 | sing | 0.97Å | 1.00Å | |
CAF | H9 | sing | 1.08Å | 1.08Å | |
CAD | H10 | sing | 1.08Å | 1.08Å | |
CAC | H11 | sing | 1.08Å | 1.08Å | |
CAE | H12 | sing | 1.08Å | 1.08Å | |
CAG | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAC | CAE | CAG | 119.5° | 120.1° |
CAE | CAC | CAD | 119.5° | 120.2° |
CAE | CAC | H11 | 120.2° | 119.8° |
CAC | CAE | H12 | 120.2° | 119.9° |
CAE | CAG | CAQ | 121.8° | 119.9° |
CAG | CAE | H12 | 120.2° | 120.0° |
CAE | CAG | H13 | 119.1° | 120.0° |
CAC | CAD | CAF | 120.9° | 120.2° |
CAC | CAD | H10 | 119.6° | 119.9° |
CAD | CAC | H11 | 120.3° | 119.9° |
CAG | CAQ | CAF | 117.9° | 119.8° |
CAG | CAQ | CAS | 120.0° | 120.1° |
CAQ | CAG | H13 | 119.1° | 120.1° |
CAD | CAF | CAQ | 120.4° | 119.8° |
CAD | CAF | H9 | 119.8° | 120.1° |
CAF | CAD | H10 | 119.6° | 119.9° |
CAF | CAQ | CAS | 122.1° | 120.1° |
CAQ | CAF | H9 | 119.8° | 120.1° |
CAQ | CAS | NAL | 124.0° | 126.3° |
CAQ | CAS | CAU | 128.3° | 126.3° |
OAB | CAP | CAI | 119.7° | 120.0° |
OAB | CAP | CAH | 120.4° | 120.0° |
CAP | OAB | H3 | 109.5° | 114.0° |
CAP | CAI | CAK | 120.2° | 119.9° |
CAI | CAP | CAH | 119.9° | 119.9° |
CAP | CAI | H4 | 119.9° | 120.1° |
CAI | CAK | CAR | 120.4° | 120.1° |
CAK | CAI | H4 | 119.9° | 120.0° |
CAI | CAK | H5 | 119.8° | 120.0° |
CAP | CAH | CAJ | 120.0° | 119.9° |
CAP | CAH | H2 | 120.0° | 120.0° |
NAL | CAS | CAU | 107.7° | 107.4° |
CAS | NAL | NAN | 109.6° | 110.7° |
CAS | CAU | CAT | 104.5° | 105.8° |
CAS | CAU | CAV | 146.8° | 147.5° |
NAL | NAN | CAT | 110.6° | 109.9° |
NAL | NAN | H8 | 124.7° | 125.0° |
CAK | CAR | CAJ | 118.9° | 120.1° |
CAK | CAR | CAV | 121.3° | 120.0° |
CAR | CAK | H5 | 119.8° | 119.9° |
CAH | CAJ | CAR | 120.5° | 120.1° |
CAH | CAJ | H1 | 119.7° | 119.9° |
CAJ | CAH | H2 | 120.0° | 120.1° |
NAN | CAT | CAU | 107.6° | 106.1° |
NAN | CAT | CAO | 142.4° | 145.3° |
CAT | NAN | H8 | 124.7° | 125.0° |
CAT | CAU | CAV | 108.7° | 106.7° |
CAU | CAT | CAO | 110.1° | 108.5° |
CAU | CAV | CAR | 116.8° | 110.1° |
CAU | CAV | NAM | 103.4° | 106.1° |
CAU | CAV | H6 | 110.3° | 110.2° |
CAJ | CAR | CAV | 119.8° | 119.9° |
CAR | CAJ | H1 | 119.7° | 120.0° |
CAR | CAV | NAM | 106.3° | 110.2° |
CAR | CAV | H6 | 110.3° | 110.1° |
CAT | CAO | NAM | 111.3° | 110.4° |
CAT | CAO | OAA | 124.2° | 124.8° |
CAV | NAM | CAO | 106.6° | 108.3° |
NAM | CAV | H6 | 109.3° | 110.1° |
CAV | NAM | H7 | 126.7° | 125.9° |
NAM | CAO | OAA | 124.5° | 124.8° |
CAO | NAM | H7 | 126.7° | 125.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAC | CAE | CAG | H12 | 180.0° | 179.7° |
CAE | CAC | CAD | H11 | 180.0° | 179.9° |
CAC | CAE | CAG | CAQ | 0.2° | 0.6° |
CAE | CAC | CAD | CAF | 0.1° | 0.0° |
CAE | CAC | CAD | H10 | 179.9° | 179.9° |
CAC | CAE | CAG | H13 | 179.9° | 180.0° |
CAG | CAE | CAC | CAD | 0.0° | 0.3° |
CAE | CAG | CAQ | H13 | 180.0° | 179.4° |
CAE | CAG | CAQ | CAF | 0.2° | 0.5° |
CAE | CAG | CAQ | CAS | 179.6° | 179.7° |
CAG | CAE | CAC | H11 | 180.0° | 179.8° |
CAC | CAD | CAF | H10 | 180.0° | 179.9° |
CAC | CAD | CAF | CAQ | 0.1° | 0.1° |
CAC | CAD | CAF | H9 | 179.9° | 180.0° |
CAD | CAC | CAE | H12 | 180.0° | 180.0° |
CAG | CAQ | CAF | CAD | 0.1° | 0.2° |
CAG | CAQ | CAF | CAS | 179.4° | 179.8° |
CAG | CAQ | CAS | NAL | 23.3° | 144.7° |
CAG | CAQ | CAS | CAU | 154.8° | 35.2° |
CAG | CAQ | CAF | H9 | 179.9° | 179.7° |
CAQ | CAG | CAE | H12 | 179.8° | 179.7° |
CAD | CAF | CAQ | H9 | 180.0° | 179.9° |
CAD | CAF | CAQ | CAS | 179.5° | 180.0° |
CAF | CAD | CAC | H11 | 179.9° | 179.9° |
CAF | CAQ | CAS | NAL | 157.4° | 35.1° |
CAF | CAQ | CAS | CAU | 24.5° | 145.0° |
CAQ | CAF | CAD | H10 | 179.9° | 180.0° |
CAF | CAQ | CAG | H13 | 179.8° | 179.9° |
CAQ | CAS | NAL | CAU | 178.4° | 180.0° |
CAQ | CAS | NAL | NAN | 179.2° | 179.9° |
CAQ | CAS | CAU | CAT | 179.3° | 179.9° |
CAQ | CAS | CAU | CAV | 4.1° | 0.1° |
CAS | CAQ | CAF | H9 | 0.5° | 0.1° |
CAS | CAQ | CAG | H13 | 0.4° | 0.3° |
OAB | CAP | CAI | CAH | 179.8° | 180.0° |
OAB | CAP | CAI | CAK | 179.9° | 180.0° |
OAB | CAP | CAH | CAJ | 179.8° | 180.0° |
OAB | CAP | CAH | H2 | 0.2° | 0.0° |
OAB | CAP | CAI | H4 | 0.1° | 0.1° |
CAP | CAI | CAK | H4 | 180.0° | 179.9° |
CAP | CAI | CAK | CAR | 0.6° | 0.3° |
CAI | CAP | CAH | CAJ | 0.0° | 0.0° |
CAI | CAP | CAH | H2 | 180.0° | 180.0° |
CAI | CAP | OAB | H3 | 180.0° | 90.0° |
CAP | CAI | CAK | H5 | 179.3° | 180.0° |
CAK | CAI | CAP | CAH | 0.1° | 0.0° |
CAI | CAK | CAR | H5 | 180.0° | 179.7° |
CAI | CAK | CAR | CAJ | 1.5° | 0.6° |
CAI | CAK | CAR | CAV | 178.3° | 180.0° |
CAP | CAH | CAJ | H2 | 180.0° | 180.0° |
CAP | CAH | CAJ | CAR | 0.8° | 0.3° |
CAP | CAH | CAJ | H1 | 179.2° | 180.0° |
CAH | CAP | OAB | H3 | 0.3° | 90.0° |
CAH | CAP | CAI | H4 | 179.9° | 179.9° |
CAS | NAL | NAN | CAT | 0.2° | 0.1° |
NAL | CAS | CAU | CAT | 1.0° | 0.0° |
NAL | CAS | CAU | CAV | 177.5° | 179.9° |
CAS | NAL | NAN | H8 | 179.8° | 179.9° |
CAU | CAS | NAL | NAN | 0.8° | 0.1° |
CAS | CAU | CAT | NAN | 0.9° | 0.0° |
CAS | CAU | CAT | CAV | 178.0° | 180.0° |
CAS | CAU | CAV | CAR | 66.9° | 60.8° |
CAS | CAU | CAT | CAO | 179.2° | 180.0° |
CAS | CAU | CAV | NAM | 176.8° | 180.0° |
CAS | CAU | CAV | H6 | 60.0° | 60.8° |
NAL | NAN | CAT | H8 | 180.0° | 179.9° |
NAL | NAN | CAT | CAU | 0.4° | 0.0° |
NAL | NAN | CAT | CAO | 179.7° | 180.0° |
CAK | CAR | CAJ | CAH | 1.5° | 0.6° |
CAK | CAR | CAV | CAU | 52.1° | 101.9° |
CAK | CAR | CAJ | CAV | 176.9° | 179.4° |
CAK | CAR | CAV | NAM | 62.6° | 141.4° |
CAK | CAR | CAJ | H1 | 178.5° | 179.7° |
CAR | CAK | CAI | H4 | 179.4° | 179.8° |
CAK | CAR | CAV | H6 | 179.0° | 19.8° |
CAH | CAJ | CAR | H1 | 180.0° | 179.7° |
CAH | CAJ | CAR | CAV | 178.4° | 180.0° |
NAN | CAT | CAU | CAO | 180.0° | 180.0° |
NAN | CAT | CAU | CAV | 178.9° | 180.0° |
NAN | CAT | CAO | NAM | 178.4° | 180.0° |
NAN | CAT | CAO | OAA | 1.6° | 0.0° |
CAT | CAU | CAV | CAR | 116.6° | 119.2° |
CAT | CAU | CAV | NAM | 0.3° | 0.0° |
CAU | CAT | CAO | NAM | 1.7° | 0.0° |
CAU | CAT | CAO | OAA | 178.4° | 180.0° |
CAT | CAU | CAV | H6 | 116.4° | 119.2° |
CAU | CAT | NAN | H8 | 179.6° | 179.9° |
CAU | CAV | CAR | CAJ | 131.1° | 78.7° |
CAU | CAV | CAR | NAM | 114.7° | 116.7° |
CAU | CAV | CAR | H6 | 126.9° | 121.7° |
CAV | CAU | CAT | CAO | 1.2° | 0.0° |
CAU | CAV | NAM | H6 | 117.4° | 119.2° |
CAU | CAV | NAM | CAO | 0.6° | 0.0° |
CAU | CAV | NAM | H7 | 179.3° | 180.0° |
CAJ | CAR | CAV | NAM | 114.2° | 38.0° |
CAR | CAJ | CAH | H2 | 179.2° | 179.7° |
CAJ | CAR | CAK | H5 | 178.5° | 179.7° |
CAJ | CAR | CAV | H6 | 4.2° | 159.7° |
CAR | CAV | NAM | H6 | 119.1° | 121.7° |
CAR | CAV | NAM | CAO | 122.8° | 119.2° |
CAV | CAR | CAJ | H1 | 1.6° | 0.3° |
CAV | CAR | CAK | H5 | 1.7° | 0.3° |
CAR | CAV | NAM | H7 | 57.2° | 60.8° |
CAT | CAO | NAM | CAV | 1.4° | 0.0° |
CAT | CAO | NAM | OAA | 180.0° | 180.0° |
CAT | CAO | NAM | H7 | 178.6° | 180.0° |
CAO | CAT | NAN | H8 | 0.3° | 0.1° |
CAV | NAM | CAO | H7 | 180.0° | 180.0° |
CAV | NAM | CAO | OAA | 178.6° | 180.0° |
CAO | NAM | CAV | H6 | 118.1° | 119.2° |
OAA | CAO | NAM | H7 | 1.4° | 0.0° |
H1 | CAJ | CAH | H2 | 0.8° | 0.0° |
H4 | CAI | CAK | H5 | 0.6° | 0.0° |
H6 | CAV | NAM | H7 | 61.9° | 60.8° |
H9 | CAF | CAD | H10 | 0.0° | 0.1° |
H10 | CAD | CAC | H11 | 0.1° | 0.0° |
H11 | CAC | CAE | H12 | 0.0° | 0.1° |
H12 | CAE | CAG | H13 | 0.2° | 0.3° |