5BQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAM | CAK | sing | 1.53Å | 1.51Å | |
CAM | CAO | sing | 1.51Å | 1.40Å | |
CAK | CAL | sing | 1.53Å | 1.51Å | |
CAL | CAN | sing | 1.51Å | 1.39Å | |
CAO | OAC | doub | 1.21Å | 1.24Å | |
CAO | CAT | sing | 1.51Å | 1.42Å | |
CAN | CAT | sing | 1.52Å | 1.44Å | |
CAN | OAB | doub | 1.21Å | 1.23Å | |
CAT | CAP | sing | 1.51Å | 1.40Å | |
CLA | CAQ | sing | 1.74Å | 1.68Å | |
CAP | OAD | doub | 1.21Å | 1.23Å | |
CAP | CAS | sing | 1.47Å | 1.40Å | |
CAQ | CAS | doub | 1.40Å | 1.42Å | Aromatic |
CAQ | CAJ | sing | 1.38Å | 1.36Å | Aromatic |
CAS | CAI | sing | 1.40Å | 1.39Å | Aromatic |
CAJ | CAR | doub | 1.38Å | 1.37Å | Aromatic |
CAI | CAH | doub | 1.38Å | 1.40Å | Aromatic |
OAF | SAU | doub | 1.42Å | 1.54Å | |
CAR | CAH | sing | 1.38Å | 1.40Å | Aromatic |
CAR | SAU | sing | 1.76Å | 1.72Å | |
SAU | OAE | doub | 1.42Å | 1.52Å | |
SAU | CAA | sing | 1.81Å | 1.75Å | |
CAL | H1 | sing | 1.09Å | 1.10Å | |
CAL | H2 | sing | 1.09Å | 1.10Å | |
CAK | H3 | sing | 1.09Å | 1.10Å | |
CAK | H4 | sing | 1.09Å | 1.10Å | |
CAM | H5 | sing | 1.09Å | 1.10Å | |
CAM | H6 | sing | 1.09Å | 1.10Å | |
CAT | H7 | sing | 1.09Å | 1.10Å | |
CAJ | 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 | |
CAI | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAK | CAM | CAO | 111.1° | 109.0° |
CAM | CAK | CAL | 104.9° | 109.6° |
CAM | CAK | H3 | 110.6° | 109.4° |
CAM | CAK | H4 | 110.6° | 109.4° |
CAK | CAM | H5 | 109.0° | 109.6° |
CAK | CAM | H6 | 109.0° | 109.6° |
CAM | CAO | OAC | 117.3° | 121.0° |
CAM | CAO | CAT | 122.7° | 118.1° |
CAO | CAM | H5 | 109.1° | 109.5° |
CAO | CAM | H6 | 109.1° | 109.5° |
CAK | CAL | CAN | 112.0° | 109.0° |
CAK | CAL | H1 | 108.8° | 109.5° |
CAK | CAL | H2 | 108.8° | 109.6° |
CAL | CAK | H3 | 110.6° | 109.5° |
CAL | CAK | H4 | 110.6° | 109.4° |
CAL | CAN | CAT | 121.9° | 118.1° |
CAL | CAN | OAB | 116.0° | 120.9° |
CAN | CAL | H1 | 108.8° | 109.6° |
CAN | CAL | H2 | 108.8° | 109.5° |
OAC | CAO | CAT | 119.8° | 120.9° |
CAO | CAT | CAN | 113.7° | 107.4° |
CAO | CAT | CAP | 106.3° | 110.1° |
CAO | CAT | H7 | 107.0° | 109.7° |
CAT | CAN | OAB | 122.2° | 121.0° |
CAN | CAT | CAP | 115.2° | 109.8° |
CAN | CAT | H7 | 106.9° | 109.9° |
CAT | CAP | OAD | 116.8° | 120.0° |
CAT | CAP | CAS | 123.4° | 120.0° |
CAP | CAT | H7 | 107.3° | 109.9° |
CLA | CAQ | CAS | 124.2° | 120.1° |
CLA | CAQ | CAJ | 113.2° | 120.1° |
OAD | CAP | CAS | 115.9° | 120.0° |
CAP | CAS | CAQ | 114.8° | 120.2° |
CAP | CAS | CAI | 126.3° | 120.2° |
CAS | CAQ | CAJ | 122.5° | 119.8° |
CAQ | CAS | CAI | 116.7° | 119.6° |
CAQ | CAJ | CAR | 119.4° | 120.2° |
CAQ | CAJ | H8 | 120.3° | 119.9° |
CAS | CAI | CAH | 120.0° | 119.9° |
CAS | CAI | H13 | 120.0° | 120.0° |
CAJ | CAR | CAH | 120.2° | 120.4° |
CAJ | CAR | SAU | 114.2° | 119.8° |
CAR | CAJ | H8 | 120.3° | 119.9° |
CAI | CAH | CAR | 119.8° | 120.2° |
CAI | CAH | H12 | 120.1° | 119.9° |
CAH | CAI | H13 | 120.0° | 120.1° |
OAF | SAU | CAR | 108.1° | 104.3° |
OAF | SAU | OAE | 108.2° | 121.1° |
OAF | SAU | CAA | 109.4° | 110.5° |
CAH | CAR | SAU | 125.6° | 119.8° |
CAR | CAH | H12 | 120.1° | 119.9° |
CAR | SAU | OAE | 110.0° | 104.2° |
CAR | SAU | CAA | 110.5° | 104.5° |
OAE | SAU | CAA | 110.5° | 110.5° |
SAU | CAA | H9 | 109.5° | 109.5° |
SAU | CAA | H10 | 109.5° | 109.5° |
SAU | CAA | H11 | 109.5° | 109.5° |
H1 | CAL | H2 | 109.5° | 109.6° |
H3 | CAK | H4 | 109.5° | 109.4° |
H5 | CAM | H6 | 109.5° | 109.6° |
H9 | CAA | H10 | 109.5° | 109.5° |
H9 | CAA | H11 | 109.4° | 109.4° |
H10 | CAA | H11 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAK | CAM | CAO | H5 | 120.2° | 119.9° |
CAK | CAM | CAO | H6 | 120.2° | 119.9° |
CAM | CAK | CAL | H3 | 119.3° | 120.1° |
CAM | CAK | CAL | H4 | 119.3° | 120.0° |
CAM | CAK | CAL | CAN | 59.1° | 58.3° |
CAK | CAM | CAO | OAC | 151.1° | 125.3° |
CAK | CAM | CAO | CAT | 24.3° | 54.8° |
CAM | CAK | CAL | H1 | 179.5° | 178.2° |
CAM | CAK | CAL | H2 | 61.2° | 61.6° |
CAM | CAK | H3 | H4 | 122.1° | 119.8° |
CAK | CAM | H5 | H6 | 119.2° | 120.3° |
CAO | CAM | CAK | CAL | 59.2° | 58.3° |
CAM | CAO | OAC | CAT | 175.6° | 180.0° |
CAM | CAO | CAT | CAN | 13.9° | 46.4° |
CAM | CAO | CAT | CAP | 141.7° | 166.0° |
CAO | CAM | CAK | H3 | 60.1° | 61.8° |
CAO | CAM | CAK | H4 | 178.5° | 178.3° |
CAO | CAM | H5 | H6 | 119.3° | 120.2° |
CAM | CAO | CAT | H7 | 103.8° | 72.9° |
CAK | CAL | CAN | H1 | 120.4° | 119.8° |
CAK | CAL | CAN | H2 | 120.4° | 119.9° |
CAK | CAL | CAN | CAT | 23.4° | 54.8° |
CAK | CAL | CAN | OAB | 157.3° | 125.5° |
CAK | CAL | H1 | H2 | 118.8° | 120.3° |
CAL | CAK | H3 | H4 | 122.1° | 120.0° |
CAL | CAK | CAM | H5 | 61.1° | 178.2° |
CAL | CAK | CAM | H6 | 179.4° | 61.6° |
CAL | CAN | CAT | CAO | 14.4° | 46.5° |
CAL | CAN | CAT | OAB | 179.2° | 179.7° |
CAL | CAN | CAT | CAP | 137.5° | 166.2° |
CAN | CAL | H1 | H2 | 118.8° | 120.2° |
CAN | CAL | CAK | H3 | 60.2° | 61.8° |
CAN | CAL | CAK | H4 | 178.4° | 178.3° |
CAL | CAN | CAT | H7 | 103.5° | 72.8° |
OAC | CAO | CAT | CAN | 170.8° | 133.6° |
OAC | CAO | CAT | CAP | 43.0° | 14.0° |
OAC | CAO | CAM | H5 | 88.6° | 5.4° |
OAC | CAO | CAM | H6 | 30.9° | 114.8° |
OAC | CAO | CAT | H7 | 71.5° | 107.0° |
CAO | CAT | CAN | CAP | 123.1° | 119.7° |
CAO | CAT | CAN | H7 | 117.8° | 119.3° |
CAO | CAT | CAN | OAB | 164.9° | 133.9° |
CAO | CAT | CAP | H7 | 114.2° | 120.9° |
CAO | CAT | CAP | OAD | 123.1° | 88.1° |
CAO | CAT | CAP | CAS | 80.0° | 92.0° |
CAT | CAO | CAM | H5 | 95.9° | 174.6° |
CAT | CAO | CAM | H6 | 144.5° | 65.1° |
CAN | CAT | CAP | H7 | 118.8° | 121.0° |
CAN | CAT | CAP | OAD | 3.9° | 30.0° |
CAN | CAT | CAP | CAS | 153.1° | 150.0° |
CAT | CAN | CAL | H1 | 143.8° | 174.6° |
CAT | CAN | CAL | H2 | 96.9° | 65.1° |
OAB | CAN | CAT | CAP | 41.8° | 14.1° |
OAB | CAN | CAL | H1 | 36.9° | 5.7° |
OAB | CAN | CAL | H2 | 82.3° | 114.5° |
OAB | CAN | CAT | H7 | 77.3° | 106.9° |
CAT | CAP | OAD | CAS | 158.7° | 180.0° |
CAT | CAP | CAS | CAQ | 146.0° | 179.7° |
CAT | CAP | CAS | CAI | 16.7° | 0.1° |
CLA | CAQ | CAS | CAP | 8.9° | 0.1° |
CLA | CAQ | CAS | CAJ | 175.1° | 180.0° |
CLA | CAQ | CAS | CAI | 173.3° | 179.7° |
CLA | CAQ | CAJ | CAR | 180.0° | 180.0° |
CLA | CAQ | CAJ | H8 | 0.0° | 0.0° |
OAD | CAP | CAS | CAQ | 56.9° | 0.3° |
OAD | CAP | CAS | CAI | 140.4° | 180.0° |
OAD | CAP | CAT | H7 | 122.7° | 151.0° |
CAP | CAS | CAQ | CAI | 164.4° | 179.6° |
CAP | CAS | CAQ | CAJ | 176.1° | 180.0° |
CAP | CAS | CAI | CAH | 176.5° | 179.8° |
CAS | CAP | CAT | H7 | 34.2° | 29.0° |
CAP | CAS | CAI | H13 | 3.5° | 0.1° |
CAS | CAQ | CAJ | CAR | 4.4° | 0.1° |
CAQ | CAS | CAI | CAH | 14.0° | 0.6° |
CAS | CAQ | CAJ | H8 | 175.6° | 180.0° |
CAQ | CAS | CAI | H13 | 165.9° | 179.7° |
CAJ | CAQ | CAS | CAI | 11.6° | 0.3° |
CAQ | CAJ | CAR | H8 | 180.0° | 180.0° |
CAQ | CAJ | CAR | CAH | 0.5° | 0.0° |
CAQ | CAJ | CAR | SAU | 179.8° | 180.0° |
CAS | CAI | CAH | H13 | 180.0° | 179.7° |
CAS | CAI | CAH | CAR | 9.8° | 0.5° |
CAS | CAI | CAH | H12 | 170.2° | 179.7° |
CAJ | CAR | CAH | CAI | 2.2° | 0.2° |
CAJ | CAR | SAU | OAF | 60.3° | 26.1° |
CAJ | CAR | CAH | SAU | 179.2° | 180.0° |
CAJ | CAR | SAU | OAE | 57.7° | 153.9° |
CAJ | CAR | SAU | CAA | 180.0° | 90.0° |
CAJ | CAR | CAH | H12 | 177.8° | 180.0° |
CAI | CAH | CAR | H12 | 180.0° | 179.8° |
CAI | CAH | CAR | SAU | 177.0° | 179.7° |
OAF | SAU | CAR | CAH | 118.9° | 154.0° |
OAF | SAU | CAR | OAE | 118.0° | 127.9° |
OAF | SAU | CAR | CAA | 119.7° | 116.1° |
OAF | SAU | OAE | CAA | 119.7° | 131.5° |
OAF | SAU | CAA | H9 | 180.0° | 171.6° |
OAF | SAU | CAA | H10 | 60.0° | 68.4° |
OAF | SAU | CAA | H11 | 60.0° | 51.6° |
CAH | CAR | SAU | OAE | 123.1° | 26.1° |
CAH | CAR | SAU | CAA | 0.7° | 90.0° |
CAH | CAR | CAJ | H8 | 179.5° | 180.0° |
CAR | CAH | CAI | H13 | 170.2° | 179.8° |
CAR | SAU | OAE | CAA | 122.3° | 111.7° |
SAU | CAR | CAJ | H8 | 0.2° | 0.0° |
CAR | SAU | CAA | H9 | 61.1° | 60.0° |
CAR | SAU | CAA | H10 | 178.9° | 180.0° |
CAR | SAU | CAA | H11 | 58.9° | 60.0° |
SAU | CAR | CAH | H12 | 3.0° | 0.0° |
OAE | SAU | CAA | H9 | 61.0° | 51.6° |
OAE | SAU | CAA | H10 | 59.1° | 68.4° |
OAE | SAU | CAA | H11 | 179.0° | 171.6° |
SAU | CAA | H9 | H10 | 120.0° | 120.0° |
SAU | CAA | H9 | H11 | 120.0° | 120.0° |
SAU | CAA | H10 | H11 | 120.0° | 120.0° |
H1 | CAL | CAK | H3 | 60.2° | 58.1° |
H1 | CAL | CAK | H4 | 61.2° | 61.9° |
H2 | CAL | CAK | H3 | 179.5° | 178.4° |
H2 | CAL | CAK | H4 | 58.0° | 58.4° |
H3 | CAK | CAM | H5 | 179.7° | 58.0° |
H3 | CAK | CAM | H6 | 60.2° | 178.3° |
H4 | CAK | CAM | H5 | 58.2° | 61.8° |
H4 | CAK | CAM | H6 | 61.3° | 58.5° |
H9 | CAA | H10 | H11 | 119.9° | 120.0° |
H12 | CAH | CAI | H13 | 9.8° | 0.0° |