U0W
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAF | CAE | sing | 1.40Å | 1.37Å | Aromatic |
CAF | CAG | doub | 1.35Å | 1.31Å | Aromatic |
CAE | CAD | doub | 1.37Å | 1.32Å | Aromatic |
CAG | CAI | sing | 1.51Å | 1.47Å | |
CAG | OAH | sing | 1.34Å | 1.38Å | Aromatic |
CAI | OAJ | sing | 1.43Å | 1.46Å | |
CAD | OAH | sing | 1.35Å | 1.36Å | Aromatic |
CAD | CAB | sing | 1.46Å | 1.38Å | |
OAC | CAB | doub | 1.22Å | 1.26Å | |
CAL | CAM | doub | 1.38Å | 1.41Å | Aromatic |
CAL | CAK | sing | 1.39Å | 1.42Å | Aromatic |
CAM | CAN | sing | 1.39Å | 1.34Å | Aromatic |
CAB | OAA | sing | 1.35Å | 1.24Å | |
OAJ | CAK | sing | 1.36Å | 1.36Å | |
CAK | CAP | doub | 1.39Å | 1.40Å | Aromatic |
CAN | CAS | sing | 1.51Å | 1.53Å | |
CAN | CAO | doub | 1.38Å | 1.37Å | Aromatic |
CAP | CAO | sing | 1.38Å | 1.34Å | Aromatic |
CAS | CAR | sing | 1.54Å | 1.55Å | |
CAO | CAQ | sing | 1.51Å | 1.54Å | |
CAQ | CAR | sing | 1.54Å | 1.51Å | |
OAA | H1 | sing | 0.97Å | 0.95Å | |
CAE | H2 | sing | 1.08Å | 1.08Å | |
CAF | H3 | sing | 1.08Å | 1.08Å | |
CAI | H4 | sing | 1.09Å | 1.10Å | |
CAI | H5 | sing | 1.09Å | 1.10Å | |
CAP | H6 | sing | 1.08Å | 1.08Å | |
CAQ | H7 | sing | 1.09Å | 1.10Å | |
CAQ | H8 | sing | 1.09Å | 1.10Å | |
CAR | H9 | sing | 1.09Å | 1.10Å | |
CAR | H10 | sing | 1.09Å | 1.10Å | |
CAS | H11 | sing | 1.09Å | 1.10Å | |
CAS | H12 | sing | 1.09Å | 1.10Å | |
CAM | H13 | sing | 1.08Å | 1.08Å | |
CAL | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAE | CAF | CAG | 106.3° | 107.1° |
CAF | CAE | CAD | 109.4° | 106.7° |
CAF | CAE | H2 | 125.3° | 126.6° |
CAE | CAF | H3 | 126.9° | 126.5° |
CAF | CAG | CAI | 126.8° | 125.6° |
CAF | CAG | OAH | 110.3° | 108.8° |
CAG | CAF | H3 | 126.8° | 126.4° |
CAE | CAD | OAH | 108.2° | 108.0° |
CAE | CAD | CAB | 129.6° | 126.0° |
CAD | CAE | H2 | 125.3° | 126.7° |
CAI | CAG | OAH | 122.8° | 125.6° |
CAG | CAI | OAJ | 104.6° | 109.4° |
CAG | CAI | H4 | 110.7° | 109.5° |
CAG | CAI | H5 | 110.7° | 109.5° |
CAG | OAH | CAD | 105.7° | 109.4° |
CAI | OAJ | CAK | 114.5° | 117.0° |
OAJ | CAI | H4 | 110.7° | 109.4° |
OAJ | CAI | H5 | 110.7° | 109.5° |
OAH | CAD | CAB | 122.2° | 126.0° |
CAD | CAB | OAC | 123.7° | 120.0° |
CAD | CAB | OAA | 118.7° | 120.0° |
OAC | CAB | OAA | 117.5° | 120.0° |
CAM | CAL | CAK | 117.6° | 119.9° |
CAL | CAM | CAN | 121.3° | 120.3° |
CAL | CAM | H13 | 119.4° | 119.9° |
CAM | CAL | H14 | 121.1° | 120.0° |
CAL | CAK | OAJ | 122.9° | 120.1° |
CAL | CAK | CAP | 118.3° | 119.9° |
CAK | CAL | H14 | 121.2° | 120.1° |
CAM | CAN | CAS | 131.0° | 130.3° |
CAM | CAN | CAO | 120.9° | 119.9° |
CAN | CAM | H13 | 119.4° | 119.8° |
CAB | OAA | H1 | 109.5° | 117.0° |
OAJ | CAK | CAP | 118.7° | 120.1° |
CAK | CAP | CAO | 121.3° | 120.2° |
CAK | CAP | H6 | 119.4° | 119.9° |
CAS | CAN | CAO | 108.1° | 109.7° |
CAN | CAS | CAR | 102.6° | 105.2° |
CAN | CAS | H11 | 111.1° | 110.3° |
CAN | CAS | H12 | 111.1° | 110.4° |
CAN | CAO | CAP | 120.6° | 119.9° |
CAN | CAO | CAQ | 111.0° | 109.8° |
CAP | CAO | CAQ | 128.4° | 130.3° |
CAO | CAP | H6 | 119.3° | 119.9° |
CAS | CAR | CAQ | 103.1° | 102.4° |
CAS | CAR | H9 | 111.1° | 110.8° |
CAS | CAR | H10 | 111.0° | 111.0° |
CAR | CAS | H11 | 111.2° | 110.3° |
CAR | CAS | H12 | 111.2° | 110.3° |
CAO | CAQ | CAR | 101.4° | 105.2° |
CAO | CAQ | H7 | 111.4° | 110.3° |
CAO | CAQ | H8 | 111.5° | 110.4° |
CAR | CAQ | H7 | 111.4° | 110.3° |
CAR | CAQ | H8 | 111.4° | 110.3° |
CAQ | CAR | H9 | 111.0° | 110.8° |
CAQ | CAR | H10 | 111.0° | 110.8° |
H4 | CAI | H5 | 109.5° | 109.5° |
H7 | CAQ | H8 | 109.5° | 110.3° |
H9 | CAR | H10 | 109.5° | 110.7° |
H11 | CAS | H12 | 109.5° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAE | CAF | CAG | H3 | 180.0° | 179.8° |
CAF | CAE | CAD | H2 | 180.0° | 180.0° |
CAE | CAF | CAG | CAI | 179.9° | 179.9° |
CAE | CAF | CAG | OAH | 2.4° | 0.4° |
CAF | CAE | CAD | OAH | 1.1° | 0.0° |
CAF | CAE | CAD | CAB | 178.7° | 179.8° |
CAG | CAF | CAE | CAD | 0.8° | 0.2° |
CAF | CAG | CAI | OAH | 177.5° | 179.5° |
CAF | CAG | CAI | OAJ | 102.0° | 90.0° |
CAF | CAG | OAH | CAD | 3.0° | 0.4° |
CAG | CAF | CAE | H2 | 179.2° | 179.8° |
CAF | CAG | CAI | H4 | 138.8° | 150.0° |
CAF | CAG | CAI | H5 | 17.2° | 29.9° |
CAE | CAD | OAH | CAG | 2.4° | 0.2° |
CAE | CAD | OAH | CAB | 177.8° | 179.8° |
CAE | CAD | CAB | OAC | 11.2° | 0.3° |
CAE | CAD | CAB | OAA | 170.0° | 179.7° |
CAD | CAE | CAF | H3 | 179.2° | 180.0° |
CAG | CAI | OAJ | H4 | 119.2° | 120.0° |
CAG | CAI | OAJ | H5 | 119.2° | 120.0° |
CAI | CAG | OAH | CAD | 179.1° | 180.0° |
CAG | CAI | OAJ | CAK | 165.9° | 180.0° |
CAI | CAG | CAF | H3 | 0.1° | 0.3° |
CAG | CAI | H4 | H5 | 122.3° | 120.0° |
OAH | CAG | CAI | OAJ | 80.5° | 90.4° |
CAG | OAH | CAD | CAB | 179.8° | 180.0° |
OAH | CAG | CAF | H3 | 177.6° | 179.9° |
OAH | CAG | CAI | H4 | 38.7° | 29.5° |
OAH | CAG | CAI | H5 | 160.3° | 149.6° |
CAI | OAJ | CAK | CAL | 29.6° | 0.3° |
CAI | OAJ | CAK | CAP | 153.3° | 180.0° |
OAJ | CAI | H4 | H5 | 122.2° | 120.0° |
OAH | CAD | CAB | OAC | 166.1° | 180.0° |
OAH | CAD | CAB | OAA | 12.7° | 0.0° |
OAH | CAD | CAE | H2 | 178.9° | 180.0° |
CAD | CAB | OAC | OAA | 178.8° | 180.0° |
CAD | CAB | OAA | H1 | 178.9° | 180.0° |
CAB | CAD | CAE | H2 | 1.3° | 0.2° |
OAC | CAB | OAA | H1 | 0.0° | 0.0° |
CAM | CAL | CAK | H14 | 180.0° | 179.6° |
CAL | CAM | CAN | H13 | 180.0° | 179.9° |
CAM | CAL | CAK | OAJ | 178.4° | 179.8° |
CAM | CAL | CAK | CAP | 1.3° | 0.5° |
CAL | CAM | CAN | CAS | 179.7° | 179.8° |
CAL | CAM | CAN | CAO | 2.0° | 0.1° |
CAK | CAL | CAM | CAN | 1.1° | 0.4° |
CAL | CAK | OAJ | CAP | 177.1° | 179.7° |
CAL | CAK | CAP | CAO | 2.9° | 0.2° |
CAL | CAK | CAP | H6 | 177.1° | 179.7° |
CAK | CAL | CAM | H13 | 178.9° | 179.7° |
CAM | CAN | CAS | CAO | 177.9° | 179.9° |
CAM | CAN | CAO | CAP | 0.4° | 0.1° |
CAM | CAN | CAS | CAR | 156.5° | 162.9° |
CAM | CAN | CAO | CAQ | 179.1° | 179.9° |
CAM | CAN | CAS | H11 | 37.6° | 44.0° |
CAM | CAN | CAS | H12 | 84.6° | 78.1° |
CAN | CAM | CAL | H14 | 178.9° | 180.0° |
OAJ | CAK | CAP | CAO | 179.9° | 180.0° |
CAK | OAJ | CAI | H4 | 74.8° | 60.0° |
CAK | OAJ | CAI | H5 | 46.7° | 60.0° |
OAJ | CAK | CAP | H6 | 0.1° | 0.0° |
OAJ | CAK | CAL | H14 | 1.6° | 0.2° |
CAK | CAP | CAO | CAN | 2.1° | 0.0° |
CAK | CAP | CAO | H6 | 180.0° | 180.0° |
CAK | CAP | CAO | CAQ | 178.5° | 180.0° |
CAP | CAK | CAL | H14 | 178.7° | 179.9° |
CAS | CAN | CAO | CAP | 178.6° | 180.0° |
CAN | CAS | CAR | H11 | 118.9° | 118.9° |
CAN | CAS | CAR | H12 | 118.9° | 119.1° |
CAS | CAN | CAO | CAQ | 0.9° | 0.0° |
CAN | CAS | CAR | CAQ | 35.3° | 26.4° |
CAN | CAS | CAR | H9 | 83.7° | 91.8° |
CAN | CAS | CAR | H10 | 154.2° | 144.7° |
CAN | CAS | H11 | H12 | 123.2° | 122.2° |
CAS | CAN | CAM | H13 | 0.3° | 0.1° |
CAN | CAO | CAP | CAQ | 179.4° | 180.0° |
CAO | CAN | CAS | CAR | 21.4° | 17.2° |
CAN | CAO | CAQ | CAR | 23.3° | 17.2° |
CAN | CAO | CAP | H6 | 177.9° | 180.0° |
CAN | CAO | CAQ | H7 | 95.4° | 136.1° |
CAN | CAO | CAQ | H8 | 142.0° | 101.7° |
CAO | CAN | CAS | H11 | 140.3° | 136.1° |
CAO | CAN | CAS | H12 | 97.4° | 101.7° |
CAO | CAN | CAM | H13 | 178.0° | 180.0° |
CAP | CAO | CAQ | CAR | 156.1° | 162.8° |
CAP | CAO | CAQ | H7 | 85.2° | 43.9° |
CAP | CAO | CAQ | H8 | 37.4° | 78.3° |
CAS | CAR | CAQ | CAO | 35.1° | 26.4° |
CAS | CAR | CAQ | H9 | 119.0° | 118.2° |
CAS | CAR | CAQ | H10 | 119.0° | 118.4° |
CAS | CAR | CAQ | H7 | 83.6° | 145.3° |
CAS | CAR | CAQ | H8 | 153.8° | 92.6° |
CAS | CAR | H9 | H10 | 123.0° | 123.6° |
CAR | CAS | H11 | H12 | 123.2° | 122.0° |
CAO | CAQ | CAR | H7 | 118.7° | 118.9° |
CAO | CAQ | CAR | H8 | 118.7° | 119.0° |
CAQ | CAO | CAP | H6 | 1.4° | 0.0° |
CAO | CAQ | H7 | H8 | 123.7° | 122.2° |
CAO | CAQ | CAR | H9 | 83.9° | 91.8° |
CAO | CAQ | CAR | H10 | 154.0° | 144.8° |
CAR | CAQ | H7 | H8 | 123.7° | 122.1° |
CAQ | CAR | H9 | H10 | 123.0° | 123.4° |
CAQ | CAR | CAS | H11 | 154.1° | 145.3° |
CAQ | CAR | CAS | H12 | 83.6° | 92.7° |
H2 | CAE | CAF | H3 | 0.8° | 0.0° |
H7 | CAQ | CAR | H9 | 157.4° | 27.1° |
H7 | CAQ | CAR | H10 | 35.3° | 96.2° |
H8 | CAQ | CAR | H9 | 34.8° | 149.2° |
H8 | CAQ | CAR | H10 | 87.3° | 25.8° |
H9 | CAR | CAS | H11 | 35.2° | 27.1° |
H9 | CAR | CAS | H12 | 157.4° | 149.1° |
H10 | CAR | CAS | H11 | 86.9° | 96.4° |
H10 | CAR | CAS | H12 | 35.3° | 25.6° |
H13 | CAM | CAL | H14 | 1.1° | 0.1° |