KRO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAA | CAO | sing | 1.51Å | 1.44Å | |
CAO | CAI | doub | 1.38Å | 1.34Å | Aromatic |
CAO | CAQ | sing | 1.38Å | 1.42Å | Aromatic |
FAF | CAQ | sing | 1.35Å | 1.35Å | |
CAI | CAP | sing | 1.38Å | 1.39Å | Aromatic |
CAQ | CAH | doub | 1.38Å | 1.41Å | Aromatic |
CAP | CAJ | sing | 1.51Å | 1.27Å | |
CAP | CAG | doub | 1.38Å | 1.41Å | Aromatic |
CAH | CAG | sing | 1.38Å | 1.42Å | Aromatic |
CAJ | CAK | sing | 1.53Å | 1.59Å | |
CAK | CAS | sing | 1.51Å | 1.41Å | |
OAD | CAU | doub | 1.22Å | 1.27Å | |
CAS | CAU | sing | 1.47Å | 1.38Å | |
CAS | CAR | doub | 1.36Å | 1.35Å | |
CAU | NAM | sing | 1.35Å | 1.42Å | |
OAB | CAN | doub | 1.21Å | 1.25Å | |
CAN | CAR | sing | 1.48Å | 1.55Å | |
CAN | OAE | sing | 1.35Å | 1.23Å | |
CAR | NAL | sing | 1.38Å | 1.45Å | |
NAM | CAT | sing | 1.34Å | 1.42Å | |
NAL | CAT | sing | 1.34Å | 1.39Å | |
CAT | OAC | doub | 1.22Å | 1.24Å | |
OAE | 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 | |
CAA | H9 | sing | 1.09Å | 1.10Å | |
CAA | H10 | sing | 1.09Å | 1.10Å | |
CAA | H11 | sing | 1.09Å | 1.10Å | |
CAH | H12 | sing | 1.08Å | 1.08Å | |
CAG | H13 | sing | 1.08Å | 1.08Å | |
NAL | H14 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAA | CAO | CAI | 118.9° | 120.0° |
CAA | CAO | CAQ | 123.1° | 120.0° |
CAO | CAA | H9 | 109.5° | 109.5° |
CAO | CAA | H10 | 109.4° | 109.5° |
CAO | CAA | H11 | 109.4° | 109.5° |
CAI | CAO | CAQ | 117.8° | 120.0° |
CAO | CAI | CAP | 121.0° | 120.1° |
CAO | CAI | H8 | 119.5° | 120.0° |
CAO | CAQ | FAF | 117.6° | 120.0° |
CAO | CAQ | CAH | 123.6° | 119.9° |
FAF | CAQ | CAH | 118.9° | 120.1° |
CAI | CAP | CAJ | 112.1° | 120.0° |
CAI | CAP | CAG | 122.6° | 120.0° |
CAP | CAI | H8 | 119.5° | 119.9° |
CAQ | CAH | CAG | 117.2° | 120.0° |
CAQ | CAH | H12 | 121.4° | 120.0° |
CAJ | CAP | CAG | 125.2° | 120.0° |
CAP | CAJ | CAK | 108.3° | 109.5° |
CAP | CAJ | H6 | 109.8° | 109.5° |
CAP | CAJ | H7 | 109.8° | 109.5° |
CAP | CAG | CAH | 117.8° | 120.0° |
CAP | CAG | H13 | 121.1° | 119.9° |
CAG | CAH | H12 | 121.4° | 120.0° |
CAH | CAG | H13 | 121.1° | 120.0° |
CAJ | CAK | CAS | 109.8° | 109.5° |
CAJ | CAK | H4 | 109.4° | 109.4° |
CAJ | CAK | H5 | 109.4° | 109.5° |
CAK | CAJ | H6 | 109.8° | 109.4° |
CAK | CAJ | H7 | 109.8° | 109.5° |
CAK | CAS | CAU | 119.2° | 120.8° |
CAK | CAS | CAR | 118.5° | 120.8° |
CAS | CAK | H4 | 109.4° | 109.5° |
CAS | CAK | H5 | 109.4° | 109.5° |
OAD | CAU | CAS | 125.0° | 120.6° |
OAD | CAU | NAM | 118.2° | 120.6° |
CAU | CAS | CAR | 122.0° | 118.4° |
CAS | CAU | NAM | 116.7° | 118.8° |
CAS | CAR | CAN | 126.0° | 120.3° |
CAS | CAR | NAL | 120.4° | 119.4° |
CAU | NAM | CAT | 123.9° | 120.4° |
CAU | NAM | H2 | 118.0° | 119.8° |
OAB | CAN | CAR | 119.1° | 120.0° |
OAB | CAN | OAE | 125.3° | 120.0° |
CAR | CAN | OAE | 115.4° | 120.0° |
CAN | CAR | NAL | 112.7° | 120.4° |
CAN | OAE | H1 | 109.5° | 117.0° |
CAR | NAL | CAT | 119.8° | 121.3° |
CAR | NAL | H14 | 120.1° | 119.4° |
NAM | CAT | NAL | 116.4° | 121.7° |
NAM | CAT | OAC | 123.0° | 119.1° |
CAT | NAM | H2 | 118.1° | 119.8° |
NAL | CAT | OAC | 120.4° | 119.2° |
CAT | NAL | H14 | 120.1° | 119.4° |
H4 | CAK | H5 | 109.5° | 109.5° |
H6 | CAJ | H7 | 109.5° | 109.5° |
H9 | CAA | H10 | 109.5° | 109.5° |
H9 | CAA | H11 | 109.5° | 109.5° |
H10 | CAA | H11 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAA | CAO | CAI | CAQ | 174.6° | 180.0° |
CAA | CAO | CAQ | FAF | 3.6° | 0.0° |
CAA | CAO | CAI | CAP | 177.2° | 179.9° |
CAA | CAO | CAQ | CAH | 177.2° | 179.9° |
CAA | CAO | CAI | H8 | 2.8° | 0.0° |
CAO | CAA | H9 | H10 | 120.0° | 120.0° |
CAO | CAA | H9 | H11 | 120.0° | 120.0° |
CAO | CAA | H10 | H11 | 120.0° | 120.0° |
CAI | CAO | CAQ | FAF | 178.0° | 180.0° |
CAO | CAI | CAP | H8 | 180.0° | 180.0° |
CAI | CAO | CAQ | CAH | 2.8° | 0.0° |
CAO | CAI | CAP | CAJ | 174.6° | 180.0° |
CAO | CAI | CAP | CAG | 1.2° | 0.2° |
CAI | CAO | CAA | H9 | 87.4° | 90.0° |
CAI | CAO | CAA | H10 | 152.6° | 149.9° |
CAI | CAO | CAA | H11 | 32.6° | 30.0° |
CAO | CAQ | FAF | CAH | 179.2° | 179.9° |
CAQ | CAO | CAI | CAP | 2.5° | 0.0° |
CAO | CAQ | CAH | CAG | 1.5° | 0.2° |
CAQ | CAO | CAI | H8 | 177.5° | 180.0° |
CAQ | CAO | CAA | H9 | 86.9° | 90.0° |
CAQ | CAO | CAA | H10 | 33.1° | 30.1° |
CAQ | CAO | CAA | H11 | 153.1° | 150.0° |
CAO | CAQ | CAH | H12 | 178.5° | 180.0° |
FAF | CAQ | CAH | CAG | 179.3° | 179.7° |
FAF | CAQ | CAH | H12 | 0.7° | 0.1° |
CAI | CAP | CAJ | CAG | 175.7° | 179.8° |
CAI | CAP | CAG | CAH | 0.0° | 0.5° |
CAI | CAP | CAJ | CAK | 92.4° | 89.8° |
CAI | CAP | CAJ | H6 | 147.8° | 150.3° |
CAI | CAP | CAJ | H7 | 27.4° | 30.2° |
CAI | CAP | CAG | H13 | 180.0° | 179.7° |
CAQ | CAH | CAG | CAP | 0.1° | 0.5° |
CAQ | CAH | CAG | H12 | 180.0° | 179.8° |
CAQ | CAH | CAG | H13 | 179.9° | 179.8° |
CAJ | CAP | CAG | CAH | 175.4° | 179.8° |
CAP | CAJ | CAK | H6 | 119.8° | 119.9° |
CAP | CAJ | CAK | H7 | 119.8° | 120.0° |
CAP | CAJ | CAK | CAS | 96.7° | 180.0° |
CAP | CAJ | CAK | H4 | 143.3° | 60.1° |
CAP | CAJ | CAK | H5 | 23.4° | 59.9° |
CAP | CAJ | H6 | H7 | 120.6° | 120.1° |
CAJ | CAP | CAI | H8 | 5.4° | 0.0° |
CAJ | CAP | CAG | H13 | 4.7° | 0.0° |
CAP | CAG | CAH | H13 | 180.0° | 179.8° |
CAG | CAP | CAJ | CAK | 83.3° | 90.0° |
CAG | CAP | CAJ | H6 | 36.5° | 30.0° |
CAG | CAP | CAJ | H7 | 156.9° | 150.0° |
CAG | CAP | CAI | H8 | 178.8° | 179.7° |
CAP | CAG | CAH | H12 | 179.9° | 179.7° |
CAJ | CAK | CAS | H4 | 120.0° | 119.9° |
CAJ | CAK | CAS | H5 | 120.1° | 120.1° |
CAJ | CAK | CAS | CAU | 68.3° | 88.1° |
CAJ | CAK | CAS | CAR | 118.2° | 91.4° |
CAJ | CAK | H4 | H5 | 119.8° | 120.0° |
CAK | CAJ | H6 | H7 | 120.5° | 120.0° |
CAK | CAS | CAU | OAD | 3.0° | 0.2° |
CAK | CAS | CAU | CAR | 173.2° | 179.5° |
CAK | CAS | CAU | NAM | 179.0° | 180.0° |
CAK | CAS | CAR | CAN | 8.3° | 0.2° |
CAK | CAS | CAR | NAL | 176.6° | 180.0° |
CAS | CAK | H4 | H5 | 119.9° | 120.0° |
CAS | CAK | CAJ | H6 | 23.1° | 60.0° |
CAS | CAK | CAJ | H7 | 143.5° | 60.0° |
OAD | CAU | CAS | NAM | 176.0° | 179.8° |
OAD | CAU | CAS | CAR | 176.3° | 179.7° |
OAD | CAU | NAM | CAT | 176.3° | 179.9° |
OAD | CAU | NAM | H2 | 3.6° | 0.0° |
CAU | CAS | CAR | CAN | 178.5° | 179.8° |
CAU | CAS | CAR | NAL | 10.1° | 0.5° |
CAS | CAU | NAM | CAT | 0.1° | 0.3° |
CAS | CAU | NAM | H2 | 179.9° | 179.8° |
CAU | CAS | CAK | H4 | 51.8° | 31.8° |
CAU | CAS | CAK | H5 | 171.7° | 151.8° |
CAR | CAS | CAU | NAM | 7.8° | 0.5° |
CAS | CAR | CAN | OAB | 60.9° | 6.3° |
CAS | CAR | CAN | NAL | 169.1° | 179.8° |
CAS | CAR | CAN | OAE | 123.6° | 173.4° |
CAS | CAR | NAL | CAT | 4.6° | 0.2° |
CAR | CAS | CAK | H4 | 121.7° | 148.6° |
CAR | CAS | CAK | H5 | 1.8° | 28.6° |
CAS | CAR | NAL | H14 | 175.5° | 179.8° |
CAU | NAM | CAT | H2 | 180.0° | 179.9° |
CAU | NAM | CAT | NAL | 4.9° | 0.0° |
CAU | NAM | CAT | OAC | 179.7° | 180.0° |
OAB | CAN | CAR | OAE | 175.5° | 179.7° |
OAB | CAN | CAR | NAL | 130.0° | 174.0° |
OAB | CAN | OAE | H1 | 0.0° | 0.0° |
CAN | CAR | NAL | CAT | 174.4° | 180.0° |
CAR | CAN | OAE | H1 | 175.2° | 179.7° |
CAN | CAR | NAL | H14 | 5.6° | 0.0° |
OAE | CAN | CAR | NAL | 45.5° | 6.3° |
CAR | NAL | CAT | NAM | 2.6° | 0.0° |
CAR | NAL | CAT | H14 | 180.0° | 179.9° |
CAR | NAL | CAT | OAC | 178.2° | 180.0° |
NAM | CAT | NAL | OAC | 175.6° | 180.0° |
NAM | CAT | NAL | H14 | 177.3° | 179.9° |
NAL | CAT | NAM | H2 | 175.1° | 179.9° |
OAC | CAT | NAM | H2 | 0.3° | 0.1° |
OAC | CAT | NAL | H14 | 1.8° | 0.1° |
H4 | CAK | CAJ | H6 | 96.9° | 180.0° |
H4 | CAK | CAJ | H7 | 23.5° | 60.0° |
H5 | CAK | CAJ | H6 | 143.2° | 60.0° |
H5 | CAK | CAJ | H7 | 96.4° | 180.0° |
H9 | CAA | H10 | H11 | 120.0° | 120.0° |
H12 | CAH | CAG | H13 | 0.1° | 0.0° |