QE5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAE | SAV | doub | 1.42Å | 1.50Å | |
CAK | CAH | doub | 1.38Å | 1.39Å | Aromatic |
CAK | CAT | sing | 1.38Å | 1.39Å | Aromatic |
CAH | CAP | sing | 1.38Å | 1.39Å | Aromatic |
CAI | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
CAI | CAR | sing | 1.39Å | 1.39Å | Aromatic |
CAJ | CAS | sing | 1.39Å | 1.39Å | Aromatic |
SAV | CAT | sing | 1.76Å | 1.75Å | |
SAV | OAD | doub | 1.42Å | 1.50Å | |
SAV | NAN | sing | 1.66Å | 1.63Å | |
CAT | CAL | doub | 1.38Å | 1.39Å | Aromatic |
FAG | CAR | sing | 1.35Å | 1.35Å | |
CAP | CAA | sing | 1.51Å | 1.53Å | |
CAP | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
CAR | CAM | doub | 1.38Å | 1.39Å | Aromatic |
CAS | NAN | sing | 1.39Å | 1.33Å | |
CAS | CAU | doub | 1.40Å | 1.39Å | Aromatic |
CAL | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
CAQ | CAB | sing | 1.51Å | 1.53Å | |
CAM | CAU | sing | 1.40Å | 1.39Å | Aromatic |
CAU | CAO | sing | 1.47Å | 1.53Å | |
CAO | OAC | doub | 1.22Å | 1.25Å | |
CAO | OAF | sing | 1.35Å | 1.25Å | |
CAB | H1 | sing | 1.09Å | 1.10Å | |
CAB | H2 | sing | 1.09Å | 1.10Å | |
CAB | H3 | sing | 1.09Å | 1.10Å | |
CAL | H4 | sing | 1.08Å | 1.08Å | |
CAA | H5 | sing | 1.09Å | 1.10Å | |
CAA | H6 | sing | 1.09Å | 1.10Å | |
CAA | H7 | sing | 1.09Å | 1.10Å | |
CAH | H8 | sing | 1.08Å | 1.08Å | |
CAK | H9 | sing | 1.08Å | 1.08Å | |
NAN | H10 | sing | 0.97Å | 1.00Å | |
CAJ | H11 | sing | 1.08Å | 1.08Å | |
CAI | H12 | sing | 1.08Å | 1.08Å | |
CAM | H13 | sing | 1.08Å | 1.08Å | |
OAF | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAE | SAV | CAT | 109.5° | 106.4° |
OAE | SAV | OAD | 109.3° | 123.2° |
OAE | SAV | NAN | 110.0° | 106.4° |
CAH | CAK | CAT | 119.8° | 120.0° |
CAK | CAH | CAP | 120.1° | 120.0° |
CAK | CAH | H8 | 120.0° | 120.0° |
CAH | CAK | H9 | 120.1° | 120.0° |
CAK | CAT | SAV | 120.1° | 120.0° |
CAK | CAT | CAL | 120.2° | 120.0° |
CAT | CAK | H9 | 120.1° | 120.1° |
CAH | CAP | CAA | 119.6° | 120.0° |
CAH | CAP | CAQ | 120.1° | 120.0° |
CAP | CAH | H8 | 120.0° | 120.0° |
CAJ | CAI | CAR | 120.0° | 120.4° |
CAI | CAJ | CAS | 120.2° | 120.1° |
CAI | CAJ | H11 | 119.9° | 119.9° |
CAJ | CAI | H12 | 120.0° | 119.8° |
CAI | CAR | FAG | 120.3° | 119.9° |
CAI | CAR | CAM | 119.9° | 120.3° |
CAR | CAI | H12 | 120.0° | 119.8° |
CAJ | CAS | NAN | 120.2° | 120.2° |
CAJ | CAS | CAU | 119.7° | 119.6° |
CAS | CAJ | H11 | 119.9° | 120.0° |
CAT | SAV | OAD | 109.1° | 106.4° |
CAT | SAV | NAN | 109.7° | 107.2° |
SAV | CAT | CAL | 119.7° | 120.0° |
OAD | SAV | NAN | 109.1° | 106.4° |
SAV | NAN | CAS | 121.4° | 120.0° |
SAV | NAN | H10 | 106.4° | 120.0° |
CAT | CAL | CAQ | 120.0° | 120.0° |
CAT | CAL | H4 | 120.0° | 120.0° |
FAG | CAR | CAM | 119.8° | 119.8° |
CAA | CAP | CAQ | 120.3° | 120.0° |
CAP | CAA | H5 | 109.5° | 109.5° |
CAP | CAA | H6 | 109.4° | 109.5° |
CAP | CAA | H7 | 109.5° | 109.5° |
CAP | CAQ | CAL | 119.9° | 120.0° |
CAP | CAQ | CAB | 120.5° | 120.0° |
CAR | CAM | CAU | 120.3° | 119.9° |
CAR | CAM | H13 | 119.9° | 120.1° |
NAN | CAS | CAU | 120.1° | 120.2° |
CAS | NAN | H10 | 106.4° | 120.0° |
CAS | CAU | CAM | 120.0° | 119.6° |
CAS | CAU | CAO | 120.8° | 120.2° |
CAL | CAQ | CAB | 119.7° | 120.0° |
CAQ | CAL | H4 | 120.0° | 120.0° |
CAQ | CAB | H1 | 109.5° | 109.5° |
CAQ | CAB | H2 | 109.5° | 109.5° |
CAQ | CAB | H3 | 109.5° | 109.5° |
CAM | CAU | CAO | 119.2° | 120.2° |
CAU | CAM | H13 | 119.9° | 120.1° |
CAU | CAO | OAC | 118.2° | 120.0° |
CAU | CAO | OAF | 117.5° | 120.0° |
OAC | CAO | OAF | 124.3° | 120.0° |
CAO | OAF | H14 | 109.5° | 117.0° |
H1 | CAB | H2 | 109.5° | 109.5° |
H1 | CAB | H3 | 109.5° | 109.4° |
H2 | CAB | H3 | 109.4° | 109.4° |
H5 | CAA | H6 | 109.5° | 109.4° |
H5 | CAA | H7 | 109.4° | 109.5° |
H6 | CAA | H7 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAE | SAV | CAT | CAK | 12.4° | 23.5° |
OAE | SAV | CAT | OAD | 119.6° | 132.9° |
OAE | SAV | CAT | NAN | 120.9° | 113.5° |
OAE | SAV | OAD | NAN | 120.4° | 123.0° |
OAE | SAV | CAT | CAL | 166.3° | 156.7° |
OAE | SAV | NAN | CAS | 64.1° | 173.7° |
OAE | SAV | NAN | H10 | 174.2° | 6.3° |
CAH | CAK | CAT | H9 | 180.0° | 179.8° |
CAK | CAH | CAP | H8 | 180.0° | 180.0° |
CAH | CAK | CAT | SAV | 179.6° | 180.0° |
CAH | CAK | CAT | CAL | 1.0° | 0.2° |
CAK | CAH | CAP | CAA | 179.9° | 179.9° |
CAK | CAH | CAP | CAQ | 0.3° | 0.0° |
CAT | CAK | CAH | CAP | 0.6° | 0.2° |
CAK | CAT | SAV | CAL | 178.7° | 179.8° |
CAK | CAT | SAV | OAD | 132.0° | 156.4° |
CAK | CAT | SAV | NAN | 108.5° | 90.0° |
CAK | CAT | CAL | CAQ | 0.9° | 0.0° |
CAK | CAT | CAL | H4 | 179.1° | 179.9° |
CAT | CAK | CAH | H8 | 179.4° | 179.8° |
CAH | CAP | CAA | CAQ | 179.6° | 179.9° |
CAH | CAP | CAQ | CAL | 0.2° | 0.2° |
CAH | CAP | CAQ | CAB | 179.8° | 180.0° |
CAH | CAP | CAA | H5 | 90.2° | 90.0° |
CAH | CAP | CAA | H6 | 149.8° | 30.0° |
CAH | CAP | CAA | H7 | 29.8° | 150.0° |
CAP | CAH | CAK | H9 | 179.4° | 180.0° |
CAJ | CAI | CAR | H12 | 180.0° | 180.0° |
CAI | CAJ | CAS | H11 | 180.0° | 180.0° |
CAJ | CAI | CAR | FAG | 180.0° | 180.0° |
CAJ | CAI | CAR | CAM | 0.4° | 0.0° |
CAI | CAJ | CAS | NAN | 178.5° | 180.0° |
CAI | CAJ | CAS | CAU | 1.8° | 0.3° |
CAR | CAI | CAJ | CAS | 1.3° | 0.0° |
CAI | CAR | FAG | CAM | 179.6° | 180.0° |
CAI | CAR | CAM | CAU | 0.1° | 0.3° |
CAR | CAI | CAJ | H11 | 178.8° | 180.0° |
CAI | CAR | CAM | H13 | 179.9° | 180.0° |
CAJ | CAS | NAN | SAV | 59.8° | 35.7° |
CAJ | CAS | NAN | CAU | 176.6° | 179.7° |
CAJ | CAS | CAU | CAM | 1.5° | 0.5° |
CAJ | CAS | CAU | CAO | 179.1° | 179.7° |
CAJ | CAS | NAN | H10 | 178.6° | 144.3° |
CAS | CAJ | CAI | H12 | 178.7° | 179.9° |
CAT | SAV | OAD | NAN | 119.8° | 114.1° |
CAT | SAV | NAN | CAS | 56.4° | 60.2° |
SAV | CAT | CAL | CAQ | 179.6° | 179.8° |
SAV | CAT | CAL | H4 | 0.5° | 0.2° |
SAV | CAT | CAK | H9 | 0.4° | 0.2° |
CAT | SAV | NAN | H10 | 65.2° | 119.8° |
OAD | SAV | CAT | CAL | 46.7° | 23.8° |
OAD | SAV | NAN | CAS | 175.9° | 53.3° |
OAD | SAV | NAN | H10 | 54.2° | 126.7° |
NAN | SAV | CAT | CAL | 72.8° | 89.8° |
SAV | NAN | CAS | H10 | 121.7° | 180.0° |
SAV | NAN | CAS | CAU | 123.6° | 144.5° |
CAT | CAL | CAQ | CAP | 0.5° | 0.2° |
CAT | CAL | CAQ | H4 | 180.0° | 180.0° |
CAT | CAL | CAQ | CAB | 179.5° | 179.9° |
CAL | CAT | CAK | H9 | 179.0° | 180.0° |
FAG | CAR | CAM | CAU | 179.7° | 179.7° |
FAG | CAR | CAI | H12 | 0.0° | 0.1° |
FAG | CAR | CAM | H13 | 0.3° | 0.0° |
CAA | CAP | CAQ | CAL | 179.8° | 179.8° |
CAA | CAP | CAQ | CAB | 0.1° | 0.1° |
CAP | CAA | H5 | H6 | 120.0° | 120.0° |
CAP | CAA | H5 | H7 | 120.0° | 120.0° |
CAP | CAA | H6 | H7 | 120.0° | 120.0° |
CAA | CAP | CAH | H8 | 0.1° | 0.0° |
CAP | CAQ | CAL | CAB | 180.0° | 179.9° |
CAP | CAQ | CAB | H1 | 90.0° | 90.2° |
CAP | CAQ | CAB | H2 | 150.0° | 29.9° |
CAP | CAQ | CAB | H3 | 30.0° | 149.8° |
CAP | CAQ | CAL | H4 | 179.5° | 179.8° |
CAQ | CAP | CAA | H5 | 90.2° | 90.1° |
CAQ | CAP | CAA | H6 | 29.8° | 149.9° |
CAQ | CAP | CAA | H7 | 149.8° | 30.0° |
CAQ | CAP | CAH | H8 | 179.8° | 180.0° |
CAR | CAM | CAU | CAS | 0.7° | 0.5° |
CAR | CAM | CAU | H13 | 180.0° | 179.7° |
CAR | CAM | CAU | CAO | 179.9° | 179.7° |
CAM | CAR | CAI | H12 | 179.6° | 179.9° |
NAN | CAS | CAU | CAM | 178.2° | 179.8° |
NAN | CAS | CAU | CAO | 2.4° | 0.1° |
NAN | CAS | CAJ | H11 | 1.6° | 0.0° |
CAS | CAU | CAM | CAO | 179.4° | 179.8° |
CAS | CAU | CAO | OAC | 22.0° | 0.1° |
CAS | CAU | CAO | OAF | 160.1° | 180.0° |
CAU | CAS | NAN | H10 | 1.9° | 35.4° |
CAU | CAS | CAJ | H11 | 178.2° | 179.8° |
CAS | CAU | CAM | H13 | 179.3° | 179.8° |
CAL | CAQ | CAB | H1 | 90.0° | 89.9° |
CAL | CAQ | CAB | H2 | 30.0° | 150.0° |
CAL | CAQ | CAB | H3 | 150.0° | 30.1° |
CAQ | CAB | H1 | H2 | 120.0° | 120.1° |
CAQ | CAB | H1 | H3 | 120.0° | 120.0° |
CAQ | CAB | H2 | H3 | 120.0° | 120.0° |
CAB | CAQ | CAL | H4 | 0.5° | 0.1° |
CAM | CAU | CAO | OAC | 158.6° | 179.8° |
CAM | CAU | CAO | OAF | 19.3° | 0.2° |
CAU | CAO | OAC | OAF | 177.8° | 179.9° |
CAO | CAU | CAM | H13 | 0.1° | 0.0° |
CAU | CAO | OAF | H14 | 177.8° | 180.0° |
OAC | CAO | OAF | H14 | 0.0° | 0.0° |
H1 | CAB | H2 | H3 | 120.0° | 119.9° |
H5 | CAA | H6 | H7 | 120.0° | 120.0° |
H8 | CAH | CAK | H9 | 0.6° | 0.0° |
H11 | CAJ | CAI | H12 | 1.3° | 0.0° |