4M7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAC | CAU | doub | 1.22Å | 1.26Å | |
CAU | OAA | sing | 1.35Å | 1.26Å | |
CAU | CAY | sing | 1.47Å | 1.51Å | |
CAQ | CAW | sing | 1.51Å | 1.51Å | |
CAQ | CAN | sing | 1.53Å | 1.52Å | |
CAY | CAW | doub | 1.36Å | 1.40Å | Aromatic |
CAY | NBD | sing | 1.39Å | 1.38Å | Aromatic |
CAW | CBB | sing | 1.41Å | 1.44Å | Aromatic |
CAN | CAP | sing | 1.53Å | 1.50Å | |
CAO | CAR | sing | 1.53Å | 1.51Å | |
CAO | CAS | sing | 1.53Å | 1.50Å | |
NBD | CAR | sing | 1.47Å | 1.47Å | |
NBD | CBC | sing | 1.36Å | 1.37Å | Aromatic |
CAE | CAL | doub | 1.36Å | 1.39Å | Aromatic |
CAE | CAD | sing | 1.39Å | 1.39Å | Aromatic |
CBB | CBC | doub | 1.40Å | 1.42Å | Aromatic |
CBB | CAM | sing | 1.40Å | 1.40Å | Aromatic |
CAL | CBA | sing | 1.40Å | 1.43Å | Aromatic |
CBC | CAX | sing | 1.40Å | 1.40Å | Aromatic |
CAM | CAG | doub | 1.37Å | 1.40Å | Aromatic |
CAS | SBE | sing | 1.81Å | 1.76Å | |
OAT | CAP | sing | 1.43Å | 1.38Å | |
OAT | CAV | sing | 1.36Å | 1.38Å | |
CAD | CAJ | doub | 1.36Å | 1.40Å | Aromatic |
CAX | CAI | doub | 1.36Å | 1.41Å | Aromatic |
CAX | SBE | sing | 1.76Å | 1.81Å | |
CAG | CAI | sing | 1.40Å | 1.42Å | Aromatic |
CBA | CAV | doub | 1.41Å | 1.41Å | Aromatic |
CBA | CAZ | sing | 1.42Å | 1.37Å | Aromatic |
SBE | OAB | doub | 1.42Å | 1.49Å | |
CAV | CAH | sing | 1.37Å | 1.39Å | Aromatic |
CAJ | CAZ | sing | 1.41Å | 1.41Å | Aromatic |
CAZ | CAK | doub | 1.41Å | 1.41Å | Aromatic |
CAH | CAF | doub | 1.39Å | 1.40Å | Aromatic |
CAK | CAF | sing | 1.36Å | 1.40Å | Aromatic |
OAA | H1 | sing | 0.97Å | 0.95Å | |
CAR | H2 | sing | 1.09Å | 1.10Å | |
CAR | H3 | sing | 1.09Å | 1.10Å | |
CAO | H4 | sing | 1.09Å | 1.10Å | |
CAO | H5 | sing | 1.09Å | 1.10Å | |
CAS | H6 | sing | 1.09Å | 1.10Å | |
CAS | H7 | sing | 1.09Å | 1.10Å | |
CAI | H9 | sing | 1.08Å | 1.08Å | |
CAG | H10 | sing | 1.08Å | 1.08Å | |
CAM | H11 | sing | 1.08Å | 1.08Å | |
CAQ | H12 | sing | 1.09Å | 1.10Å | |
CAQ | H13 | sing | 1.09Å | 1.10Å | |
CAN | H14 | sing | 1.09Å | 1.10Å | |
CAN | H15 | sing | 1.09Å | 1.10Å | |
CAP | H16 | sing | 1.09Å | 1.10Å | |
CAP | H17 | sing | 1.09Å | 1.10Å | |
CAL | H18 | sing | 1.08Å | 1.08Å | |
CAE | H19 | sing | 1.08Å | 1.08Å | |
CAD | H20 | sing | 1.08Å | 1.08Å | |
CAJ | H21 | sing | 1.08Å | 1.08Å | |
CAK | H22 | sing | 1.08Å | 1.08Å | |
CAF | H23 | sing | 1.08Å | 1.08Å | |
CAH | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAC | CAU | OAA | 118.5° | 120.0° |
OAC | CAU | CAY | 120.2° | 120.0° |
OAA | CAU | CAY | 121.3° | 120.0° |
CAU | OAA | H1 | 109.5° | 117.0° |
CAU | CAY | CAW | 125.5° | 125.5° |
CAU | CAY | NBD | 126.7° | 125.4° |
CAW | CAQ | CAN | 112.9° | 109.5° |
CAQ | CAW | CAY | 125.7° | 126.0° |
CAQ | CAW | CBB | 126.6° | 126.0° |
CAW | CAQ | H12 | 108.6° | 109.5° |
CAW | CAQ | H13 | 108.6° | 109.5° |
CAQ | CAN | CAP | 115.0° | 109.4° |
CAN | CAQ | H12 | 108.6° | 109.4° |
CAN | CAQ | H13 | 108.6° | 109.5° |
CAQ | CAN | H14 | 108.1° | 109.5° |
CAQ | CAN | H15 | 108.1° | 109.4° |
CAW | CAY | NBD | 107.8° | 109.1° |
CAY | CAW | CBB | 107.7° | 107.9° |
CAY | NBD | CAR | 127.4° | 126.0° |
CAY | NBD | CBC | 110.1° | 107.2° |
CAW | CBB | CBC | 106.1° | 105.4° |
CAW | CBB | CAM | 133.3° | 136.1° |
CAN | CAP | OAT | 111.9° | 109.4° |
CAP | CAN | H14 | 108.1° | 109.5° |
CAP | CAN | H15 | 108.0° | 109.5° |
CAN | CAP | H16 | 108.9° | 109.5° |
CAN | CAP | H17 | 108.8° | 109.5° |
CAR | CAO | CAS | 115.2° | 113.4° |
CAO | CAR | NBD | 112.8° | 108.5° |
CAO | CAR | H2 | 108.6° | 109.6° |
CAO | CAR | H3 | 108.6° | 109.8° |
CAR | CAO | H4 | 108.0° | 108.7° |
CAR | CAO | H5 | 108.0° | 108.7° |
CAO | CAS | SBE | 114.9° | 113.0° |
CAS | CAO | H4 | 108.0° | 108.7° |
CAS | CAO | H5 | 108.0° | 108.7° |
CAO | CAS | H6 | 108.1° | 108.7° |
CAO | CAS | H7 | 108.1° | 108.7° |
CAR | NBD | CBC | 122.5° | 126.7° |
NBD | CAR | H2 | 108.6° | 109.6° |
NBD | CAR | H3 | 108.6° | 109.6° |
NBD | CBC | CBB | 108.3° | 109.3° |
NBD | CBC | CAX | 132.6° | 130.5° |
CAL | CAE | CAD | 119.9° | 120.9° |
CAE | CAL | CBA | 119.2° | 119.7° |
CAE | CAL | H18 | 120.4° | 120.1° |
CAL | CAE | H19 | 120.1° | 119.5° |
CAE | CAD | CAJ | 120.7° | 121.0° |
CAD | CAE | H19 | 120.0° | 119.5° |
CAE | CAD | H20 | 119.6° | 119.5° |
CBC | CBB | CAM | 120.6° | 118.4° |
CBB | CBC | CAX | 119.1° | 120.1° |
CBB | CAM | CAG | 119.9° | 119.9° |
CBB | CAM | H11 | 120.1° | 120.1° |
CAL | CBA | CAV | 119.5° | 121.3° |
CAL | CBA | CAZ | 120.9° | 119.4° |
CBA | CAL | H18 | 120.4° | 120.2° |
CBC | CAX | CAI | 120.9° | 119.8° |
CBC | CAX | SBE | 120.5° | 116.3° |
CAM | CAG | CAI | 120.2° | 121.2° |
CAM | CAG | H10 | 119.9° | 119.4° |
CAG | CAM | H11 | 120.1° | 120.0° |
CAS | SBE | CAX | 114.7° | 102.9° |
CAS | SBE | OAB | 106.6° | 109.5° |
SBE | CAS | H6 | 108.1° | 108.8° |
SBE | CAS | H7 | 108.1° | 108.8° |
CAP | OAT | CAV | 122.0° | 117.0° |
OAT | CAP | H16 | 108.9° | 109.4° |
OAT | CAP | H17 | 108.9° | 109.5° |
OAT | CAV | CBA | 117.4° | 120.2° |
OAT | CAV | CAH | 121.4° | 120.3° |
CAD | CAJ | CAZ | 119.8° | 119.6° |
CAJ | CAD | H20 | 119.6° | 119.5° |
CAD | CAJ | H21 | 120.1° | 120.1° |
CAI | CAX | SBE | 118.5° | 123.8° |
CAX | CAI | CAG | 119.3° | 119.7° |
CAX | CAI | H9 | 120.3° | 120.2° |
CAX | SBE | OAB | 109.3° | 103.0° |
CAG | CAI | H9 | 120.3° | 120.2° |
CAI | CAG | H10 | 119.9° | 119.4° |
CAV | CBA | CAZ | 119.6° | 119.3° |
CBA | CAV | CAH | 121.2° | 119.5° |
CBA | CAZ | CAJ | 119.4° | 119.4° |
CBA | CAZ | CAK | 120.1° | 119.4° |
CAV | CAH | CAF | 119.2° | 120.9° |
CAV | CAH | H24 | 120.4° | 119.5° |
CAJ | CAZ | CAK | 120.4° | 121.2° |
CAZ | CAJ | H21 | 120.1° | 120.2° |
CAZ | CAK | CAF | 120.0° | 119.8° |
CAZ | CAK | H22 | 120.0° | 120.1° |
CAH | CAF | CAK | 119.9° | 121.1° |
CAH | CAF | H23 | 120.0° | 119.4° |
CAF | CAH | H24 | 120.4° | 119.6° |
CAF | CAK | H22 | 120.0° | 120.1° |
CAK | CAF | H23 | 120.1° | 119.5° |
H2 | CAR | H3 | 109.5° | 109.7° |
H4 | CAO | H5 | 109.5° | 108.5° |
H6 | CAS | H7 | 109.5° | 108.7° |
H12 | CAQ | H13 | 109.5° | 109.5° |
H14 | CAN | H15 | 109.5° | 109.5° |
H16 | CAP | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAC | CAU | OAA | CAY | 178.3° | 180.0° |
OAC | CAU | CAY | CAW | 128.9° | 0.1° |
OAC | CAU | CAY | NBD | 49.1° | 179.7° |
OAC | CAU | OAA | H1 | 0.0° | 0.0° |
OAA | CAU | CAY | CAW | 49.4° | 179.9° |
OAA | CAU | CAY | NBD | 132.6° | 0.3° |
CAU | CAY | CAW | CAQ | 2.3° | 2.1° |
CAU | CAY | CAW | NBD | 178.3° | 179.7° |
CAU | CAY | CAW | CBB | 179.0° | 178.1° |
CAU | CAY | NBD | CAR | 1.3° | 12.2° |
CAU | CAY | NBD | CBC | 179.0° | 172.1° |
CAY | CAU | OAA | H1 | 178.2° | 180.0° |
CAW | CAQ | CAN | H12 | 120.5° | 120.0° |
CAW | CAQ | CAN | H13 | 120.5° | 120.0° |
CAQ | CAW | CAY | CBB | 178.6° | 179.8° |
CAQ | CAW | CAY | NBD | 179.3° | 178.3° |
CAW | CAQ | CAN | CAP | 66.2° | 180.0° |
CAQ | CAW | CBB | CBC | 179.1° | 175.4° |
CAQ | CAW | CBB | CAM | 0.9° | 2.4° |
CAW | CAQ | H12 | H13 | 118.4° | 120.1° |
CAW | CAQ | CAN | H14 | 54.6° | 60.0° |
CAW | CAQ | CAN | H15 | 173.1° | 60.0° |
CAN | CAQ | CAW | CAY | 78.5° | 90.0° |
CAN | CAQ | CAW | CBB | 99.9° | 89.8° |
CAQ | CAN | CAP | H14 | 120.8° | 120.0° |
CAQ | CAN | CAP | H15 | 120.8° | 120.0° |
CAQ | CAN | CAP | OAT | 52.7° | 180.0° |
CAN | CAQ | H12 | H13 | 118.5° | 120.0° |
CAQ | CAN | H14 | H15 | 117.5° | 120.0° |
CAQ | CAN | CAP | H16 | 67.6° | 60.0° |
CAQ | CAN | CAP | H17 | 173.1° | 60.0° |
CAW | CAY | NBD | CAR | 179.6° | 168.1° |
CAW | CAY | NBD | CBC | 0.7° | 7.5° |
CAY | CAW | CBB | CBC | 0.4° | 4.8° |
CAY | CAW | CBB | CAM | 179.5° | 177.4° |
CAY | CAW | CAQ | H12 | 42.0° | 150.0° |
CAY | CAW | CAQ | H13 | 161.0° | 30.0° |
NBD | CAY | CAW | CBB | 0.7° | 1.6° |
CAY | NBD | CAR | CAO | 117.3° | 132.9° |
CAY | NBD | CAR | CBC | 179.7° | 174.8° |
CAY | NBD | CBC | CBB | 0.4° | 10.6° |
CAY | NBD | CBC | CAX | 179.9° | 166.0° |
CAY | NBD | CAR | H2 | 122.2° | 13.2° |
CAY | NBD | CAR | H3 | 3.2° | 107.2° |
CAW | CBB | CBC | NBD | 0.0° | 9.5° |
CAW | CBB | CBC | CAM | 180.0° | 178.3° |
CAW | CBB | CBC | CAX | 179.7° | 167.5° |
CAW | CBB | CAM | CAG | 180.0° | 171.8° |
CAW | CBB | CAM | H11 | 0.1° | 8.1° |
CBB | CAW | CAQ | H12 | 139.6° | 30.2° |
CBB | CAW | CAQ | H13 | 20.6° | 150.2° |
CAN | CAP | OAT | H16 | 120.4° | 120.0° |
CAN | CAP | OAT | H17 | 120.3° | 120.0° |
CAN | CAP | OAT | CAV | 175.6° | 180.0° |
CAP | CAN | CAQ | H12 | 173.3° | 60.0° |
CAP | CAN | CAQ | H13 | 54.3° | 60.0° |
CAP | CAN | H14 | H15 | 117.5° | 120.1° |
CAN | CAP | H16 | H17 | 118.9° | 120.1° |
CAR | CAO | CAS | H4 | 120.8° | 121.0° |
CAR | CAO | CAS | H5 | 120.8° | 121.1° |
CAO | CAR | NBD | H2 | 120.5° | 119.7° |
CAO | CAR | NBD | H3 | 120.5° | 119.9° |
CAO | CAR | NBD | CBC | 63.0° | 41.9° |
CAR | CAO | CAS | SBE | 30.2° | 32.1° |
CAO | CAR | H2 | H3 | 118.5° | 120.6° |
CAR | CAO | H4 | H5 | 117.4° | 118.1° |
CAR | CAO | CAS | H6 | 151.0° | 153.0° |
CAR | CAO | CAS | H7 | 90.6° | 88.8° |
CAS | CAO | CAR | NBD | 94.0° | 90.8° |
CAO | CAS | SBE | H6 | 120.8° | 120.9° |
CAO | CAS | SBE | H7 | 120.8° | 120.9° |
CAO | CAS | SBE | CAX | 37.6° | 51.9° |
CAO | CAS | SBE | OAB | 83.5° | 57.1° |
CAS | CAO | CAR | H2 | 26.5° | 149.5° |
CAS | CAO | CAR | H3 | 145.5° | 28.9° |
CAS | CAO | H4 | H5 | 117.4° | 118.0° |
CAO | CAS | H6 | H7 | 117.5° | 118.2° |
CAR | NBD | CBC | CBB | 179.9° | 165.0° |
CAR | NBD | CBC | CAX | 0.1° | 18.4° |
NBD | CAR | H2 | H3 | 118.5° | 120.4° |
NBD | CAR | CAO | H4 | 26.8° | 30.1° |
NBD | CAR | CAO | H5 | 145.2° | 148.1° |
NBD | CBC | CBB | CAX | 179.8° | 177.0° |
NBD | CBC | CBB | CAM | 179.9° | 172.2° |
NBD | CBC | CAX | CAI | 179.9° | 174.2° |
NBD | CBC | CAX | SBE | 0.3° | 8.2° |
CBC | NBD | CAR | H2 | 57.5° | 161.5° |
CBC | NBD | CAR | H3 | 176.5° | 78.0° |
CAL | CAE | CAD | H19 | 180.0° | 180.0° |
CAE | CAL | CBA | H18 | 180.0° | 180.0° |
CAL | CAE | CAD | CAJ | 0.6° | 0.0° |
CAE | CAL | CBA | CAV | 179.9° | 180.0° |
CAE | CAL | CBA | CAZ | 0.3° | 0.0° |
CAL | CAE | CAD | H20 | 179.4° | 180.0° |
CAD | CAE | CAL | CBA | 0.2° | 0.0° |
CAE | CAD | CAJ | H20 | 180.0° | 179.9° |
CAE | CAD | CAJ | CAZ | 1.3° | 0.0° |
CAD | CAE | CAL | H18 | 179.8° | 180.0° |
CAE | CAD | CAJ | H21 | 178.7° | 180.0° |
CBC | CBB | CAM | CAG | 0.1° | 5.9° |
CBB | CBC | CAX | CAI | 0.2° | 9.6° |
CBB | CBC | CAX | SBE | 180.0° | 168.0° |
CBC | CBB | CAM | H11 | 179.9° | 174.3° |
CAM | CBB | CBC | CAX | 0.3° | 10.8° |
CBB | CAM | CAG | H11 | 180.0° | 179.9° |
CBB | CAM | CAG | CAI | 0.3° | 0.5° |
CBB | CAM | CAG | H10 | 179.7° | 179.5° |
CAL | CBA | CAV | OAT | 1.4° | 0.0° |
CAL | CBA | CAV | CAZ | 179.8° | 179.9° |
CAL | CBA | CAV | CAH | 180.0° | 179.7° |
CAL | CBA | CAZ | CAJ | 0.4° | 0.0° |
CAL | CBA | CAZ | CAK | 179.8° | 179.9° |
CBA | CAL | CAE | H19 | 179.8° | 180.0° |
CBC | CAX | SBE | CAS | 44.5° | 68.4° |
CBC | CAX | CAI | SBE | 179.8° | 177.4° |
CBC | CAX | CAI | CAG | 0.2° | 3.1° |
CBC | CAX | SBE | OAB | 75.1° | 45.4° |
CBC | CAX | CAI | H9 | 179.9° | 176.8° |
CAM | CAG | CAI | CAX | 0.4° | 1.9° |
CAM | CAG | CAI | H10 | 180.0° | 180.0° |
CAM | CAG | CAI | H9 | 179.7° | 178.1° |
CAS | SBE | CAX | CAI | 135.7° | 114.1° |
CAS | SBE | CAX | OAB | 119.5° | 113.8° |
SBE | CAS | CAO | H4 | 90.6° | 88.9° |
SBE | CAS | CAO | H5 | 151.0° | 153.2° |
SBE | CAS | H6 | H7 | 117.5° | 118.3° |
CAP | OAT | CAV | CBA | 166.0° | 179.8° |
CAP | OAT | CAV | CAH | 15.5° | 0.0° |
OAT | CAP | CAN | H14 | 173.5° | 60.0° |
OAT | CAP | CAN | H15 | 68.1° | 60.0° |
OAT | CAP | H16 | H17 | 118.9° | 120.0° |
OAT | CAV | CBA | CAH | 178.6° | 179.8° |
OAT | CAV | CBA | CAZ | 178.8° | 180.0° |
OAT | CAV | CAH | CAF | 178.7° | 179.8° |
CAV | OAT | CAP | H16 | 64.0° | 60.0° |
CAV | OAT | CAP | H17 | 55.3° | 60.0° |
OAT | CAV | CAH | H24 | 1.3° | 0.0° |
CAD | CAJ | CAZ | CBA | 1.2° | 0.0° |
CAD | CAJ | CAZ | H21 | 180.0° | 180.0° |
CAD | CAJ | CAZ | CAK | 179.1° | 179.9° |
CAJ | CAD | CAE | H19 | 179.4° | 180.0° |
CAX | CAI | CAG | H9 | 180.0° | 180.0° |
CAI | CAX | SBE | OAB | 104.8° | 132.1° |
CAX | CAI | CAG | H10 | 179.6° | 178.1° |
SBE | CAX | CAI | CAG | 179.7° | 174.3° |
CAX | SBE | CAS | H6 | 83.2° | 68.9° |
CAX | SBE | CAS | H7 | 158.4° | 172.8° |
SBE | CAX | CAI | H9 | 0.3° | 5.7° |
CAI | CAG | CAM | H11 | 179.8° | 179.4° |
CAV | CBA | CAZ | CAJ | 179.4° | 180.0° |
CAV | CBA | CAZ | CAK | 0.4° | 0.0° |
CBA | CAV | CAH | CAF | 0.2° | 0.5° |
CAV | CBA | CAL | H18 | 0.1° | 0.1° |
CBA | CAV | CAH | H24 | 179.8° | 179.8° |
CAZ | CBA | CAV | CAH | 0.2° | 0.2° |
CBA | CAZ | CAJ | CAK | 179.8° | 180.0° |
CBA | CAZ | CAK | CAF | 0.5° | 0.0° |
CAZ | CBA | CAL | H18 | 179.7° | 180.0° |
CBA | CAZ | CAJ | H21 | 178.8° | 180.0° |
CBA | CAZ | CAK | H22 | 179.5° | 180.0° |
OAB | SBE | CAS | H6 | 155.8° | 178.0° |
OAB | SBE | CAS | H7 | 37.4° | 63.8° |
CAV | CAH | CAF | H24 | 180.0° | 179.8° |
CAV | CAH | CAF | CAK | 0.4° | 0.5° |
CAV | CAH | CAF | H23 | 179.6° | 179.7° |
CAJ | CAZ | CAK | CAF | 179.2° | 180.0° |
CAZ | CAJ | CAD | H20 | 178.7° | 180.0° |
CAJ | CAZ | CAK | H22 | 0.8° | 0.0° |
CAZ | CAK | CAF | CAH | 0.5° | 0.3° |
CAZ | CAK | CAF | H22 | 180.0° | 180.0° |
CAK | CAZ | CAJ | H21 | 0.9° | 0.0° |
CAZ | CAK | CAF | H23 | 179.4° | 180.0° |
CAH | CAF | CAK | H23 | 180.0° | 179.8° |
CAH | CAF | CAK | H22 | 179.5° | 179.8° |
CAK | CAF | CAH | H24 | 179.6° | 179.7° |
H2 | CAR | CAO | H4 | 147.3° | 89.5° |
H2 | CAR | CAO | H5 | 94.4° | 28.4° |
H3 | CAR | CAO | H4 | 93.7° | 149.9° |
H3 | CAR | CAO | H5 | 24.6° | 92.1° |
H4 | CAO | CAS | H6 | 30.2° | 32.0° |
H4 | CAO | CAS | H7 | 148.6° | 150.2° |
H5 | CAO | CAS | H6 | 88.2° | 85.9° |
H5 | CAO | CAS | H7 | 30.2° | 32.3° |
H9 | CAI | CAG | H10 | 0.4° | 1.9° |
H10 | CAG | CAM | H11 | 0.2° | 0.6° |
H12 | CAQ | CAN | H14 | 65.9° | 180.0° |
H12 | CAQ | CAN | H15 | 52.6° | 60.0° |
H13 | CAQ | CAN | H14 | 175.1° | 60.0° |
H13 | CAQ | CAN | H15 | 66.5° | 180.0° |
H14 | CAN | CAP | H16 | 53.2° | 180.0° |
H14 | CAN | CAP | H17 | 66.1° | 60.0° |
H15 | CAN | CAP | H16 | 171.6° | 59.9° |
H15 | CAN | CAP | H17 | 52.3° | 180.0° |
H18 | CAL | CAE | H19 | 0.2° | 0.0° |
H19 | CAE | CAD | H20 | 0.7° | 0.0° |
H20 | CAD | CAJ | H21 | 1.3° | 0.0° |
H22 | CAK | CAF | H23 | 0.6° | 0.0° |
H23 | CAF | CAH | H24 | 0.4° | 0.0° |