QRO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAG | CAO | doub | 1.38Å | 1.42Å | Aromatic |
CAG | CAH | sing | 1.38Å | 1.41Å | Aromatic |
CAJ | CAO | sing | 1.51Å | 1.33Å | |
CAJ | CAK | sing | 1.53Å | 1.53Å | |
CAO | CAI | sing | 1.38Å | 1.40Å | Aromatic |
CAH | CAP | doub | 1.38Å | 1.39Å | Aromatic |
CAI | CAQ | doub | 1.38Å | 1.41Å | Aromatic |
CAP | CAQ | sing | 1.39Å | 1.35Å | Aromatic |
CAP | FAE | sing | 1.35Å | 1.42Å | |
CAQ | FAF | sing | 1.35Å | 1.33Å | |
CAK | CAS | sing | 1.51Å | 1.49Å | |
OAC | CAU | doub | 1.22Å | 1.23Å | |
CAS | CAU | sing | 1.47Å | 1.40Å | |
CAS | CAR | doub | 1.36Å | 1.38Å | |
CAU | NAM | sing | 1.35Å | 1.39Å | |
CAR | CAN | sing | 1.48Å | 1.51Å | |
CAR | NAL | sing | 1.38Å | 1.42Å | |
OAA | CAN | doub | 1.21Å | 1.26Å | |
NAM | CAT | sing | 1.34Å | 1.35Å | |
CAN | OAD | sing | 1.35Å | 1.23Å | |
CAT | NAL | sing | 1.34Å | 1.36Å | |
CAT | OAB | doub | 1.22Å | 1.26Å | |
OAD | H1 | sing | 0.97Å | 0.95Å | |
NAM | H2 | sing | 0.97Å | 1.00Å | |
CAK | H4 | sing | 1.09Å | 1.10Å | |
CAK | H5 | sing | 1.09Å | 1.10Å | |
CAJ | H6 | sing | 1.09Å | 1.10Å | |
CAJ | H7 | sing | 1.09Å | 1.10Å | |
CAI | H8 | sing | 1.08Å | 1.08Å | |
CAH | H9 | sing | 1.08Å | 1.08Å | |
CAG | H10 | sing | 1.08Å | 1.08Å | |
NAL | H11 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAO | CAG | CAH | 121.8° | 120.1° |
CAG | CAO | CAJ | 122.5° | 120.0° |
CAG | CAO | CAI | 115.8° | 120.1° |
CAO | CAG | H10 | 119.1° | 120.0° |
CAG | CAH | CAP | 120.3° | 120.0° |
CAG | CAH | H9 | 119.9° | 120.0° |
CAH | CAG | H10 | 119.1° | 120.0° |
CAO | CAJ | CAK | 112.7° | 109.5° |
CAJ | CAO | CAI | 121.7° | 119.9° |
CAO | CAJ | H6 | 108.7° | 109.5° |
CAO | CAJ | H7 | 108.7° | 109.5° |
CAJ | CAK | CAS | 111.8° | 109.5° |
CAJ | CAK | H4 | 108.9° | 109.5° |
CAJ | CAK | H5 | 108.9° | 109.5° |
CAK | CAJ | H6 | 108.6° | 109.5° |
CAK | CAJ | H7 | 108.6° | 109.5° |
CAO | CAI | CAQ | 120.8° | 120.0° |
CAO | CAI | H8 | 119.6° | 120.0° |
CAH | CAP | CAQ | 118.2° | 119.9° |
CAH | CAP | FAE | 120.8° | 120.0° |
CAP | CAH | H9 | 119.9° | 120.0° |
CAI | CAQ | CAP | 123.0° | 119.9° |
CAI | CAQ | FAF | 120.9° | 120.0° |
CAQ | CAI | H8 | 119.6° | 120.0° |
CAQ | CAP | FAE | 121.0° | 120.0° |
CAP | CAQ | FAF | 116.0° | 120.0° |
CAK | CAS | CAU | 120.8° | 120.8° |
CAK | CAS | CAR | 119.5° | 120.8° |
CAS | CAK | H4 | 108.9° | 109.5° |
CAS | CAK | H5 | 108.9° | 109.5° |
OAC | CAU | CAS | 125.2° | 120.6° |
OAC | CAU | NAM | 116.3° | 120.6° |
CAU | CAS | CAR | 119.7° | 118.4° |
CAS | CAU | NAM | 118.0° | 118.8° |
CAS | CAR | CAN | 126.4° | 120.3° |
CAS | CAR | NAL | 119.2° | 119.4° |
CAU | NAM | CAT | 123.1° | 120.4° |
CAU | NAM | H2 | 118.5° | 119.8° |
CAN | CAR | NAL | 113.7° | 120.3° |
CAR | CAN | OAA | 114.2° | 120.0° |
CAR | CAN | OAD | 114.9° | 120.1° |
CAR | NAL | CAT | 120.4° | 121.2° |
CAR | NAL | H11 | 119.8° | 119.5° |
OAA | CAN | OAD | 130.9° | 120.0° |
NAM | CAT | NAL | 119.3° | 121.8° |
NAM | CAT | OAB | 121.6° | 119.1° |
CAT | NAM | H2 | 118.5° | 119.8° |
CAN | OAD | H1 | 109.5° | 117.0° |
NAL | CAT | OAB | 118.9° | 119.1° |
CAT | NAL | H11 | 119.9° | 119.4° |
H4 | CAK | H5 | 109.4° | 109.4° |
H6 | CAJ | H7 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAO | CAG | CAH | H10 | 180.0° | 179.8° |
CAG | CAO | CAJ | CAI | 179.6° | 179.7° |
CAG | CAO | CAJ | CAK | 79.3° | 90.3° |
CAO | CAG | CAH | CAP | 1.9° | 0.5° |
CAG | CAO | CAI | CAQ | 3.0° | 0.3° |
CAG | CAO | CAJ | H6 | 160.2° | 149.7° |
CAG | CAO | CAJ | H7 | 41.1° | 29.7° |
CAG | CAO | CAI | H8 | 177.0° | 179.8° |
CAO | CAG | CAH | H9 | 178.0° | 179.7° |
CAH | CAG | CAO | CAJ | 176.9° | 179.8° |
CAH | CAG | CAO | CAI | 3.4° | 0.5° |
CAG | CAH | CAP | H9 | 180.0° | 179.8° |
CAG | CAH | CAP | CAQ | 0.1° | 0.2° |
CAG | CAH | CAP | FAE | 177.4° | 179.7° |
CAO | CAJ | CAK | H6 | 120.5° | 120.0° |
CAO | CAJ | CAK | H7 | 120.5° | 120.0° |
CAJ | CAO | CAI | CAQ | 177.4° | 180.0° |
CAO | CAJ | CAK | CAS | 60.3° | 180.0° |
CAO | CAJ | CAK | H4 | 179.4° | 60.0° |
CAO | CAJ | CAK | H5 | 60.1° | 60.0° |
CAO | CAJ | H6 | H7 | 118.6° | 120.0° |
CAJ | CAO | CAI | H8 | 2.6° | 0.1° |
CAJ | CAO | CAG | H10 | 3.1° | 0.0° |
CAK | CAJ | CAO | CAI | 101.0° | 90.0° |
CAJ | CAK | CAS | H4 | 120.3° | 120.0° |
CAJ | CAK | CAS | H5 | 120.4° | 120.0° |
CAJ | CAK | CAS | CAU | 68.5° | 88.1° |
CAJ | CAK | CAS | CAR | 112.4° | 91.4° |
CAJ | CAK | H4 | H5 | 119.0° | 120.0° |
CAK | CAJ | H6 | H7 | 118.5° | 120.0° |
CAO | CAI | CAQ | H8 | 180.0° | 179.9° |
CAO | CAI | CAQ | CAP | 1.1° | 0.1° |
CAO | CAI | CAQ | FAF | 175.4° | 180.0° |
CAI | CAO | CAJ | H6 | 19.4° | 30.0° |
CAI | CAO | CAJ | H7 | 138.5° | 150.0° |
CAI | CAO | CAG | H10 | 176.6° | 179.7° |
CAH | CAP | CAQ | CAI | 0.6° | 0.0° |
CAH | CAP | CAQ | FAE | 177.3° | 179.9° |
CAH | CAP | CAQ | FAF | 177.2° | 179.9° |
CAP | CAH | CAG | H10 | 178.0° | 179.8° |
CAI | CAQ | CAP | FAF | 176.6° | 179.9° |
CAI | CAQ | CAP | FAE | 177.8° | 179.9° |
CAP | CAQ | CAI | H8 | 178.9° | 180.0° |
CAQ | CAP | CAH | H9 | 179.9° | 180.0° |
FAE | CAP | CAQ | FAF | 5.5° | 0.0° |
FAE | CAP | CAH | H9 | 2.6° | 0.1° |
FAF | CAQ | CAI | H8 | 4.6° | 0.1° |
CAK | CAS | CAU | OAC | 1.3° | 0.2° |
CAK | CAS | CAU | CAR | 179.1° | 179.5° |
CAK | CAS | CAU | NAM | 173.1° | 180.0° |
CAK | CAS | CAR | CAN | 4.3° | 0.2° |
CAK | CAS | CAR | NAL | 174.1° | 180.0° |
CAS | CAK | H4 | H5 | 119.0° | 120.0° |
CAS | CAK | CAJ | H6 | 60.2° | 60.0° |
CAS | CAK | CAJ | H7 | 179.2° | 60.0° |
OAC | CAU | CAS | NAM | 171.8° | 179.8° |
OAC | CAU | CAS | CAR | 179.6° | 179.7° |
OAC | CAU | NAM | CAT | 176.3° | 180.0° |
OAC | CAU | NAM | H2 | 3.7° | 0.1° |
CAU | CAS | CAR | CAN | 176.6° | 179.8° |
CAU | CAS | CAR | NAL | 6.8° | 0.5° |
CAS | CAU | NAM | CAT | 3.8° | 0.3° |
CAS | CAU | NAM | H2 | 176.2° | 179.8° |
CAU | CAS | CAK | H4 | 51.8° | 31.9° |
CAU | CAS | CAK | H5 | 171.1° | 151.8° |
CAR | CAS | CAU | NAM | 7.8° | 0.5° |
CAS | CAR | CAN | NAL | 170.3° | 179.8° |
CAS | CAR | CAN | OAA | 58.0° | 6.2° |
CAS | CAR | CAN | OAD | 122.5° | 173.4° |
CAS | CAR | NAL | CAT | 1.5° | 0.3° |
CAR | CAS | CAK | H4 | 127.3° | 148.6° |
CAR | CAS | CAK | H5 | 8.0° | 28.6° |
CAS | CAR | NAL | H11 | 178.5° | 179.8° |
CAU | NAM | CAT | H2 | 180.0° | 179.9° |
CAU | NAM | CAT | NAL | 1.5° | 0.1° |
CAU | NAM | CAT | OAB | 175.7° | 179.9° |
CAR | CAN | OAA | OAD | 179.5° | 179.7° |
CAN | CAR | NAL | CAT | 172.6° | 180.0° |
CAR | CAN | OAD | H1 | 179.5° | 179.7° |
CAN | CAR | NAL | H11 | 7.4° | 0.0° |
NAL | CAR | CAN | OAA | 131.8° | 174.0° |
CAR | NAL | CAT | NAM | 2.6° | 0.0° |
NAL | CAR | CAN | OAD | 47.8° | 6.3° |
CAR | NAL | CAT | H11 | 180.0° | 180.0° |
CAR | NAL | CAT | OAB | 177.0° | 179.9° |
OAA | CAN | OAD | H1 | 0.0° | 0.0° |
NAM | CAT | NAL | OAB | 174.4° | 179.9° |
NAM | CAT | NAL | H11 | 177.4° | 180.0° |
NAL | CAT | NAM | H2 | 178.6° | 179.9° |
OAB | CAT | NAM | H2 | 4.3° | 0.2° |
OAB | CAT | NAL | H11 | 3.0° | 0.1° |
H4 | CAK | CAJ | H6 | 60.1° | 180.0° |
H4 | CAK | CAJ | H7 | 58.9° | 60.0° |
H5 | CAK | CAJ | H6 | 179.4° | 60.0° |
H5 | CAK | CAJ | H7 | 60.4° | NaN° |
H9 | CAH | CAG | H10 | 2.0° | 0.1° |