TW0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAP | CAQ | doub | 1.39Å | 1.38Å | Aromatic |
CAP | CAO | sing | 1.38Å | 1.38Å | Aromatic |
CAQ | CAR | sing | 1.38Å | 1.39Å | Aromatic |
CAO | NAN | doub | 1.32Å | 1.40Å | Aromatic |
CAR | CAM | doub | 1.39Å | 1.38Å | Aromatic |
NAN | CAM | sing | 1.33Å | 1.34Å | Aromatic |
CAM | CAK | sing | 1.48Å | 1.34Å | |
CAK | CAL | doub | 1.37Å | 1.34Å | Aromatic |
CAK | NAJ | sing | 1.34Å | 1.32Å | Aromatic |
CAL | NAH | sing | 1.35Å | 1.33Å | Aromatic |
NAJ | NAI | doub | 1.29Å | 1.33Å | Aromatic |
OAG | CAC | sing | 1.43Å | 1.45Å | |
NAH | NAI | sing | 1.29Å | 1.34Å | Aromatic |
NAH | CAB | sing | 1.46Å | 1.47Å | |
CAC | CAB | sing | 1.53Å | 1.53Å | |
CAC | CAD | sing | 1.53Å | 1.53Å | |
CAB | CAA | sing | 1.53Å | 1.53Å | |
CAD | NAE | sing | 1.47Å | 1.47Å | |
CAA | CAF | sing | 1.53Å | 1.53Å | |
NAE | CAF | sing | 1.47Å | 1.47Å | |
CAA | H1 | sing | 1.09Å | 1.10Å | |
CAA | H2 | sing | 1.09Å | 1.10Å | |
CAB | H3 | sing | 1.09Å | 1.10Å | |
CAC | H4 | sing | 1.09Å | 1.10Å | |
CAD | H5 | sing | 1.09Å | 1.10Å | |
CAD | H6 | sing | 1.09Å | 1.10Å | |
CAF | H7 | sing | 1.09Å | 1.10Å | |
CAF | H8 | sing | 1.09Å | 1.10Å | |
CAL | H9 | sing | 1.08Å | 1.08Å | |
CAO | H10 | sing | 1.08Å | 1.08Å | |
CAP | H11 | sing | 1.08Å | 1.08Å | |
CAQ | H12 | sing | 1.08Å | 1.08Å | |
CAR | H13 | sing | 1.08Å | 1.08Å | |
NAE | H14 | sing | 1.01Å | 1.00Å | |
OAG | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAQ | CAP | CAO | 119.6° | 119.4° |
CAP | CAQ | CAR | 119.9° | 118.5° |
CAQ | CAP | H11 | 120.2° | 120.3° |
CAP | CAQ | H12 | 120.1° | 120.7° |
CAP | CAO | NAN | 119.0° | 120.9° |
CAP | CAO | H10 | 120.5° | 119.6° |
CAO | CAP | H11 | 120.2° | 120.3° |
CAQ | CAR | CAM | 120.5° | 119.1° |
CAR | CAQ | H12 | 120.1° | 120.8° |
CAQ | CAR | H13 | 119.7° | 120.4° |
CAO | NAN | CAM | 121.8° | 121.6° |
NAN | CAO | H10 | 120.5° | 119.5° |
CAR | CAM | NAN | 119.2° | 120.5° |
CAR | CAM | CAK | 120.6° | 119.7° |
CAM | CAR | H13 | 119.8° | 120.5° |
NAN | CAM | CAK | 120.1° | 119.8° |
CAM | CAK | CAL | 126.9° | 126.9° |
CAM | CAK | NAJ | 123.5° | 127.0° |
CAL | CAK | NAJ | 109.5° | 106.2° |
CAK | CAL | NAH | 106.3° | 106.0° |
CAK | CAL | H9 | 126.8° | 127.0° |
CAK | NAJ | NAI | 107.8° | 108.8° |
CAL | NAH | NAI | 108.8° | 108.5° |
CAL | NAH | CAB | 129.2° | 125.7° |
NAH | CAL | H9 | 126.8° | 126.9° |
NAJ | NAI | NAH | 107.6° | 110.4° |
OAG | CAC | CAB | 110.7° | 109.5° |
OAG | CAC | CAD | 110.8° | 109.5° |
OAG | CAC | H4 | 109.3° | 109.5° |
CAC | OAG | H16 | 109.5° | 114.0° |
NAI | NAH | CAB | 122.0° | 125.7° |
NAH | CAB | CAC | 110.8° | 109.6° |
NAH | CAB | CAA | 111.4° | 109.5° |
NAH | CAB | H3 | 108.6° | 109.5° |
CAB | CAC | CAD | 109.4° | 109.3° |
CAC | CAB | CAA | 110.3° | 109.1° |
CAC | CAB | H3 | 107.8° | 109.5° |
CAB | CAC | H4 | 108.3° | 109.5° |
CAC | CAD | NAE | 110.6° | 109.5° |
CAD | CAC | H4 | 108.2° | 109.5° |
CAC | CAD | H5 | 109.2° | 109.5° |
CAC | CAD | H6 | 109.2° | 109.4° |
CAB | CAA | CAF | 109.7° | 109.3° |
CAB | CAA | H1 | 109.4° | 109.5° |
CAB | CAA | H2 | 109.4° | 109.5° |
CAA | CAB | H3 | 107.9° | 109.5° |
CAD | NAE | CAF | 110.8° | 111.2° |
NAE | CAD | H5 | 109.2° | 109.5° |
NAE | CAD | H6 | 109.2° | 109.5° |
CAD | NAE | H14 | 109.1° | 111.0° |
CAA | CAF | NAE | 111.1° | 109.5° |
CAF | CAA | H1 | 109.4° | 109.6° |
CAF | CAA | H2 | 109.4° | 109.5° |
CAA | CAF | H7 | 109.1° | 109.4° |
CAA | CAF | H8 | 109.1° | 109.4° |
NAE | CAF | H7 | 109.1° | 109.5° |
NAE | CAF | H8 | 109.1° | 109.5° |
CAF | NAE | H14 | 109.1° | 111.0° |
H1 | CAA | H2 | 109.5° | 109.5° |
H5 | CAD | H6 | 109.5° | 109.4° |
H7 | CAF | H8 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAQ | CAP | CAO | H11 | 180.0° | 179.8° |
CAP | CAQ | CAR | H12 | 180.0° | 179.8° |
CAQ | CAP | CAO | NAN | 0.1° | 0.3° |
CAP | CAQ | CAR | CAM | 0.4° | 0.1° |
CAQ | CAP | CAO | H10 | 179.9° | 179.8° |
CAP | CAQ | CAR | H13 | 179.6° | 180.0° |
CAO | CAP | CAQ | CAR | 0.2° | 0.2° |
CAP | CAO | NAN | H10 | 180.0° | 180.0° |
CAP | CAO | NAN | CAM | 0.1° | 0.0° |
CAO | CAP | CAQ | H12 | 179.8° | 180.0° |
CAQ | CAR | CAM | H13 | 180.0° | 179.9° |
CAQ | CAR | CAM | NAN | 0.4° | 0.3° |
CAQ | CAR | CAM | CAK | 179.6° | 180.0° |
CAR | CAQ | CAP | H11 | 179.8° | 180.0° |
CAO | NAN | CAM | CAR | 0.3° | 0.3° |
CAO | NAN | CAM | CAK | 179.5° | 180.0° |
NAN | CAO | CAP | H11 | 179.9° | 180.0° |
CAR | CAM | NAN | CAK | 179.2° | 179.7° |
CAR | CAM | CAK | CAL | 11.0° | 180.0° |
CAR | CAM | CAK | NAJ | 170.2° | 0.4° |
CAM | CAR | CAQ | H12 | 179.6° | 179.7° |
NAN | CAM | CAK | CAL | 168.2° | 0.3° |
NAN | CAM | CAK | NAJ | 10.6° | 179.9° |
CAM | NAN | CAO | H10 | 179.9° | 180.0° |
NAN | CAM | CAR | H13 | 179.6° | 179.8° |
CAM | CAK | CAL | NAJ | 178.9° | 179.7° |
CAM | CAK | CAL | NAH | 179.2° | 179.7° |
CAM | CAK | NAJ | NAI | 179.4° | 179.7° |
CAM | CAK | CAL | H9 | 0.8° | 0.3° |
CAK | CAM | CAR | H13 | 0.4° | 0.1° |
CAK | CAL | NAH | H9 | 180.0° | 180.0° |
CAL | CAK | NAJ | NAI | 0.5° | 0.0° |
CAK | CAL | NAH | NAI | 0.0° | 0.0° |
CAK | CAL | NAH | CAB | 179.3° | 180.0° |
NAJ | CAK | CAL | NAH | 0.3° | 0.0° |
CAK | NAJ | NAI | NAH | 0.5° | 0.0° |
NAJ | CAK | CAL | H9 | 179.7° | 180.0° |
CAL | NAH | NAI | NAJ | 0.3° | 0.0° |
CAL | NAH | NAI | CAB | 179.4° | 180.0° |
CAL | NAH | CAB | CAC | 56.0° | 84.7° |
CAL | NAH | CAB | CAA | 67.2° | 35.0° |
CAL | NAH | CAB | H3 | 174.1° | 155.2° |
NAJ | NAI | NAH | CAB | 179.7° | 180.0° |
OAG | CAC | CAB | NAH | 57.9° | 62.5° |
OAG | CAC | CAB | CAD | 122.4° | 119.9° |
OAG | CAC | CAB | H4 | 119.9° | 120.1° |
OAG | CAC | CAD | H4 | 119.9° | 120.1° |
OAG | CAC | CAB | CAA | 178.3° | 177.6° |
OAG | CAC | CAD | NAE | 179.8° | 179.1° |
OAG | CAC | CAB | H3 | 60.7° | 57.7° |
OAG | CAC | CAD | H5 | 59.6° | 60.8° |
OAG | CAC | CAD | H6 | 60.1° | 59.1° |
NAI | NAH | CAB | CAC | 123.3° | 95.3° |
NAI | NAH | CAB | CAA | 113.5° | 145.0° |
NAI | NAH | CAB | H3 | 5.1° | 24.9° |
NAI | NAH | CAL | H9 | 180.0° | 180.0° |
NAH | CAB | CAC | CAA | 123.8° | 120.0° |
NAH | CAB | CAC | H3 | 118.7° | 120.2° |
NAH | CAB | CAC | CAD | 179.7° | 177.6° |
NAH | CAB | CAA | H3 | 119.1° | 120.1° |
NAH | CAB | CAA | CAF | 179.0° | 177.6° |
NAH | CAB | CAA | H1 | 61.0° | 62.4° |
NAH | CAB | CAA | H2 | 58.9° | 57.7° |
NAH | CAB | CAC | H4 | 61.9° | 57.6° |
CAB | NAH | CAL | H9 | 0.6° | 0.0° |
CAB | CAC | CAD | H4 | 117.8° | 120.0° |
CAC | CAB | CAA | H3 | 117.5° | 119.9° |
CAB | CAC | CAD | NAE | 57.9° | 59.2° |
CAC | CAB | CAA | CAF | 55.5° | 57.6° |
CAC | CAB | CAA | H1 | 175.5° | 177.6° |
CAC | CAB | CAA | H2 | 64.5° | 62.3° |
CAB | CAC | CAD | H5 | 178.1° | 179.2° |
CAB | CAC | CAD | H6 | 62.3° | 60.8° |
CAB | CAC | OAG | H16 | 180.0° | 180.0° |
CAD | CAC | CAB | CAA | 55.9° | 57.7° |
CAC | CAD | NAE | H5 | 120.2° | 120.0° |
CAC | CAD | NAE | H6 | 120.2° | 120.0° |
CAC | CAD | NAE | CAF | 60.2° | 61.8° |
CAD | CAC | CAB | H3 | 61.7° | 62.2° |
CAC | CAD | H5 | H6 | 119.5° | 119.9° |
CAC | CAD | NAE | H14 | 60.1° | 62.4° |
CAD | CAC | OAG | H16 | 58.5° | 60.2° |
CAB | CAA | CAF | H1 | 120.0° | 120.0° |
CAB | CAA | CAF | H2 | 120.0° | 119.9° |
CAB | CAA | CAF | NAE | 57.3° | 59.2° |
CAB | CAA | H1 | H2 | 119.9° | 120.1° |
CAA | CAB | CAC | H4 | 61.9° | 62.3° |
CAB | CAA | CAF | H7 | 62.9° | 60.9° |
CAB | CAA | CAF | H8 | 177.6° | 179.2° |
CAD | NAE | CAF | CAA | 59.9° | 61.8° |
CAD | NAE | CAF | H14 | 120.2° | 124.2° |
NAE | CAD | CAC | H4 | 59.9° | 60.8° |
NAE | CAD | H5 | H6 | 119.5° | 120.0° |
CAD | NAE | CAF | H7 | 60.3° | 58.2° |
CAD | NAE | CAF | H8 | 179.8° | 178.2° |
CAA | CAF | NAE | H7 | 120.3° | 120.0° |
CAA | CAF | NAE | H8 | 120.3° | 120.0° |
CAF | CAA | H1 | H2 | 119.9° | 120.1° |
CAF | CAA | CAB | H3 | 62.0° | 62.3° |
CAA | CAF | H7 | H8 | 119.2° | 119.9° |
CAA | CAF | NAE | H14 | 60.3° | 62.4° |
NAE | CAF | CAA | H1 | 177.4° | 179.1° |
NAE | CAF | CAA | H2 | 62.7° | 60.8° |
CAF | NAE | CAD | H5 | 179.6° | 178.2° |
CAF | NAE | CAD | H6 | 60.0° | 58.2° |
NAE | CAF | H7 | H8 | 119.2° | 120.0° |
H1 | CAA | CAB | H3 | 58.0° | 57.7° |
H1 | CAA | CAF | H7 | 57.1° | 59.1° |
H1 | CAA | CAF | H8 | 62.4° | 60.8° |
H2 | CAA | CAB | H3 | 178.0° | 177.8° |
H2 | CAA | CAF | H7 | 177.0° | 179.2° |
H2 | CAA | CAF | H8 | 57.6° | 59.3° |
H3 | CAB | CAC | H4 | 179.4° | 177.8° |
H4 | CAC | CAD | H5 | 60.3° | 59.3° |
H4 | CAC | CAD | H6 | 180.0° | 179.2° |
H4 | CAC | OAG | H16 | 60.8° | 59.9° |
H5 | CAD | NAE | H14 | 60.1° | 57.6° |
H6 | CAD | NAE | H14 | 179.8° | 177.6° |
H7 | CAF | NAE | H14 | 179.4° | 177.6° |
H8 | CAF | NAE | H14 | 60.0° | 57.6° |
H10 | CAO | CAP | H11 | 0.1° | 0.0° |
H11 | CAP | CAQ | H12 | 0.2° | 0.2° |
H12 | CAQ | CAR | H13 | 0.4° | 0.2° |