3E0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
FAA | CAB | sing | 1.35Å | 1.39Å | |
OAD | CAC | sing | 1.36Å | 1.39Å | |
OAD | CAE | sing | 1.43Å | 1.45Å | |
CAS | OAR | sing | 1.43Å | 1.48Å | |
CAS | CAT | sing | 1.53Å | 1.49Å | |
CAQ | OAR | sing | 1.43Å | 1.46Å | |
CAQ | CAP | sing | 1.53Å | 1.47Å | |
CAB | CAC | doub | 1.39Å | 1.38Å | Aromatic |
CAB | CAF | sing | 1.38Å | 1.35Å | Aromatic |
CAC | CAI | sing | 1.40Å | 1.46Å | Aromatic |
CAF | CAG | doub | 1.38Å | 1.38Å | Aromatic |
CAI | CAJ | sing | 1.48Å | 1.47Å | |
CAI | CAH | doub | 1.39Å | 1.43Å | Aromatic |
CAN | CAJ | doub | 1.34Å | 1.35Å | Aromatic |
CAN | SAM | sing | 1.76Å | 1.74Å | Aromatic |
CAJ | NAK | sing | 1.33Å | 1.39Å | Aromatic |
CAG | CAH | sing | 1.38Å | 1.38Å | Aromatic |
SAM | CAL | sing | 1.76Å | 1.75Å | Aromatic |
NAK | CAL | doub | 1.30Å | 1.27Å | Aromatic |
CAL | NAO | sing | 1.39Å | 1.42Å | |
CAT | NAO | sing | 1.47Å | 1.46Å | |
CAP | NAO | sing | 1.47Å | 1.53Å | |
CAP | H1 | sing | 1.09Å | 1.10Å | |
CAP | H2 | sing | 1.09Å | 1.10Å | |
CAQ | H3 | sing | 1.09Å | 1.10Å | |
CAQ | H4 | sing | 1.09Å | 1.10Å | |
CAS | H5 | sing | 1.09Å | 1.10Å | |
CAS | H6 | sing | 1.09Å | 1.10Å | |
CAT | H7 | sing | 1.09Å | 1.10Å | |
CAT | H8 | sing | 1.09Å | 1.10Å | |
CAN | H9 | sing | 1.08Å | 1.08Å | |
CAH | H10 | sing | 1.08Å | 1.08Å | |
CAG | H11 | sing | 1.08Å | 1.08Å | |
CAF | H12 | sing | 1.08Å | 1.08Å | |
CAE | H13 | sing | 1.09Å | 1.10Å | |
CAE | H14 | sing | 1.09Å | 1.10Å | |
CAE | H15 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
FAA | CAB | CAC | 111.9° | 120.0° |
FAA | CAB | CAF | 120.8° | 120.0° |
CAC | OAD | CAE | 117.0° | 117.0° |
OAD | CAC | CAB | 126.7° | 120.1° |
OAD | CAC | CAI | 117.8° | 120.2° |
OAD | CAE | H13 | 109.5° | 109.5° |
OAD | CAE | H14 | 109.5° | 109.5° |
OAD | CAE | H15 | 109.5° | 109.4° |
OAR | CAS | CAT | 107.1° | 109.3° |
CAS | OAR | CAQ | 110.2° | 113.8° |
OAR | CAS | H5 | 110.1° | 109.5° |
OAR | CAS | H6 | 110.1° | 109.5° |
CAS | CAT | NAO | 110.1° | 109.3° |
CAT | CAS | H5 | 110.1° | 109.5° |
CAT | CAS | H6 | 110.1° | 109.5° |
CAS | CAT | H7 | 109.3° | 109.5° |
CAS | CAT | H8 | 109.3° | 109.5° |
OAR | CAQ | CAP | 111.7° | 109.3° |
OAR | CAQ | H3 | 108.9° | 109.5° |
OAR | CAQ | H4 | 108.9° | 109.5° |
CAQ | CAP | NAO | 106.0° | 109.3° |
CAQ | CAP | H1 | 110.3° | 109.5° |
CAQ | CAP | H2 | 110.3° | 109.6° |
CAP | CAQ | H3 | 108.9° | 109.5° |
CAP | CAQ | H4 | 108.9° | 109.5° |
CAC | CAB | CAF | 127.1° | 120.0° |
CAB | CAC | CAI | 115.4° | 119.7° |
CAB | CAF | CAG | 118.4° | 120.3° |
CAB | CAF | H12 | 120.8° | 119.9° |
CAC | CAI | CAJ | 122.6° | 120.1° |
CAC | CAI | CAH | 116.8° | 119.8° |
CAF | CAG | CAH | 118.8° | 120.2° |
CAF | CAG | H11 | 120.6° | 119.9° |
CAG | CAF | H12 | 120.8° | 119.8° |
CAJ | CAI | CAH | 120.5° | 120.1° |
CAI | CAJ | CAN | 130.6° | 122.4° |
CAI | CAJ | NAK | 114.3° | 122.4° |
CAI | CAH | CAG | 123.3° | 120.0° |
CAI | CAH | H10 | 118.4° | 120.0° |
CAJ | CAN | SAM | 111.9° | 108.3° |
CAN | CAJ | NAK | 115.1° | 115.3° |
CAJ | CAN | H9 | 124.1° | 125.8° |
CAN | SAM | CAL | 85.2° | 90.1° |
SAM | CAN | H9 | 124.0° | 125.9° |
CAJ | NAK | CAL | 108.7° | 116.9° |
CAG | CAH | H10 | 118.3° | 120.0° |
CAH | CAG | H11 | 120.6° | 119.9° |
SAM | CAL | NAK | 119.0° | 109.5° |
SAM | CAL | NAO | 117.3° | 125.2° |
NAK | CAL | NAO | 123.7° | 125.3° |
CAL | NAO | CAT | 119.0° | 111.0° |
CAL | NAO | CAP | 124.4° | 111.1° |
CAT | NAO | CAP | 115.7° | 110.8° |
NAO | CAT | H7 | 109.3° | 109.5° |
NAO | CAT | H8 | 109.3° | 109.6° |
NAO | CAP | H1 | 110.3° | 109.5° |
NAO | CAP | H2 | 110.3° | 109.5° |
H1 | CAP | H2 | 109.5° | 109.5° |
H3 | CAQ | H4 | 109.5° | 109.5° |
H5 | CAS | H6 | 109.5° | 109.5° |
H7 | CAT | H8 | 109.5° | 109.5° |
H13 | CAE | H14 | 109.5° | 109.5° |
H13 | CAE | H15 | 109.5° | 109.5° |
H14 | CAE | H15 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
FAA | CAB | CAC | OAD | 2.4° | 0.6° |
FAA | CAB | CAC | CAF | 176.2° | 179.4° |
FAA | CAB | CAC | CAI | 177.1° | 180.0° |
FAA | CAB | CAF | CAG | 176.3° | 179.7° |
FAA | CAB | CAF | H12 | 3.7° | 0.3° |
OAD | CAC | CAB | CAI | 179.4° | 179.5° |
OAD | CAC | CAB | CAF | 178.6° | 180.0° |
OAD | CAC | CAI | CAJ | 2.6° | 0.2° |
OAD | CAC | CAI | CAH | 179.8° | 180.0° |
CAC | OAD | CAE | H13 | 180.0° | 180.0° |
CAC | OAD | CAE | H14 | 60.0° | 60.0° |
CAC | OAD | CAE | H15 | 60.0° | 60.0° |
CAE | OAD | CAC | CAB | 43.5° | 90.0° |
CAE | OAD | CAC | CAI | 137.0° | 90.5° |
OAD | CAE | H13 | H14 | 120.0° | 120.0° |
OAD | CAE | H13 | H15 | 120.0° | 120.0° |
OAD | CAE | H14 | H15 | 120.0° | 120.0° |
OAR | CAS | CAT | H5 | 119.6° | 120.0° |
OAR | CAS | CAT | H6 | 119.6° | 120.0° |
CAS | OAR | CAQ | CAP | 65.6° | 58.7° |
OAR | CAS | CAT | NAO | 57.6° | 56.8° |
CAS | OAR | CAQ | H3 | 174.0° | 178.6° |
CAS | OAR | CAQ | H4 | 54.7° | 61.3° |
OAR | CAS | H5 | H6 | 121.1° | 120.1° |
OAR | CAS | CAT | H7 | 177.6° | 63.1° |
OAR | CAS | CAT | H8 | 62.5° | 176.8° |
CAT | CAS | OAR | CAQ | 63.6° | 58.6° |
CAS | CAT | NAO | CAL | 114.8° | 177.6° |
CAS | CAT | NAO | H7 | 120.1° | 119.9° |
CAS | CAT | NAO | H8 | 120.1° | 120.0° |
CAS | CAT | NAO | CAP | 54.6° | 58.6° |
CAT | CAS | H5 | H6 | 121.1° | 120.1° |
CAS | CAT | H7 | H8 | 119.7° | 120.1° |
OAR | CAQ | CAP | H3 | 120.3° | 120.0° |
OAR | CAQ | CAP | H4 | 120.3° | 119.9° |
OAR | CAQ | CAP | NAO | 55.3° | 56.8° |
OAR | CAQ | CAP | H1 | 64.2° | 176.8° |
OAR | CAQ | CAP | H2 | 174.7° | 63.1° |
OAR | CAQ | H3 | H4 | 118.9° | 120.1° |
CAQ | OAR | CAS | H5 | 56.0° | 178.6° |
CAQ | OAR | CAS | H6 | 176.8° | 61.3° |
CAQ | CAP | NAO | CAL | 117.0° | 177.6° |
CAQ | CAP | NAO | CAT | 51.7° | 58.6° |
CAQ | CAP | NAO | H1 | 119.5° | 120.0° |
CAQ | CAP | NAO | H2 | 119.5° | 120.0° |
CAQ | CAP | H1 | H2 | 121.6° | 120.1° |
CAP | CAQ | H3 | H4 | 119.0° | 120.1° |
CAC | CAB | CAF | CAG | 0.4° | 0.3° |
CAB | CAC | CAI | CAJ | 177.9° | 179.7° |
CAB | CAC | CAI | CAH | 0.7° | 0.5° |
CAC | CAB | CAF | H12 | 179.6° | 179.7° |
CAF | CAB | CAC | CAI | 0.9° | 0.5° |
CAB | CAF | CAG | H12 | 180.0° | 180.0° |
CAB | CAF | CAG | CAH | 1.7° | 0.0° |
CAB | CAF | CAG | H11 | 178.3° | 180.0° |
CAC | CAI | CAJ | CAH | 177.1° | 179.8° |
CAC | CAI | CAJ | CAN | 10.0° | 133.0° |
CAC | CAI | CAJ | NAK | 170.9° | 46.9° |
CAC | CAI | CAH | CAG | 2.8° | 0.3° |
CAC | CAI | CAH | H10 | 177.2° | 179.8° |
CAF | CAG | CAH | CAI | 3.3° | 0.0° |
CAF | CAG | CAH | H11 | 180.0° | 180.0° |
CAF | CAG | CAH | H10 | 176.7° | 179.9° |
CAI | CAJ | CAN | NAK | 179.1° | 179.8° |
CAI | CAJ | CAN | SAM | 179.3° | 179.9° |
CAJ | CAI | CAH | CAG | 180.0° | 180.0° |
CAI | CAJ | NAK | CAL | 178.9° | 179.8° |
CAI | CAJ | CAN | H9 | 0.8° | 0.1° |
CAJ | CAI | CAH | H10 | 0.1° | 0.1° |
CAH | CAI | CAJ | CAN | 167.2° | 46.8° |
CAH | CAI | CAJ | NAK | 11.9° | 133.4° |
CAI | CAH | CAG | H10 | 180.0° | 179.9° |
CAI | CAH | CAG | H11 | 176.7° | 180.0° |
CAJ | CAN | SAM | H9 | 180.0° | 179.9° |
CAJ | CAN | SAM | CAL | 1.1° | 0.2° |
CAN | CAJ | NAK | CAL | 1.9° | 0.1° |
SAM | CAN | CAJ | NAK | 0.2° | 0.1° |
CAN | SAM | CAL | NAK | 2.4° | 0.2° |
CAN | SAM | CAL | NAO | 179.9° | 180.0° |
CAJ | NAK | CAL | SAM | 2.9° | 0.2° |
CAJ | NAK | CAL | NAO | 179.6° | 180.0° |
NAK | CAJ | CAN | H9 | 179.8° | 180.0° |
CAH | CAG | CAF | H12 | 178.4° | 180.0° |
SAM | CAL | NAK | NAO | 177.6° | 179.8° |
SAM | CAL | NAO | CAT | 175.6° | 124.0° |
SAM | CAL | NAO | CAP | 7.2° | 0.3° |
CAL | SAM | CAN | H9 | 178.9° | 179.9° |
NAK | CAL | NAO | CAT | 6.8° | 56.3° |
NAK | CAL | NAO | CAP | 175.2° | 180.0° |
CAL | NAO | CAT | CAP | 169.4° | 123.8° |
CAL | NAO | CAP | H1 | 123.5° | 57.6° |
CAL | NAO | CAP | H2 | 2.4° | 62.4° |
CAL | NAO | CAT | H7 | 5.3° | 62.5° |
CAL | NAO | CAT | H8 | 125.1° | 57.6° |
CAT | NAO | CAP | H1 | 67.7° | 178.5° |
CAT | NAO | CAP | H2 | 171.2° | 61.4° |
NAO | CAT | CAS | H5 | 62.0° | 176.8° |
NAO | CAT | CAS | H6 | 177.2° | 63.2° |
NAO | CAT | H7 | H8 | 119.7° | 120.2° |
NAO | CAP | H1 | H2 | 121.6° | 120.0° |
NAO | CAP | CAQ | H3 | 175.6° | 176.8° |
NAO | CAP | CAQ | H4 | 65.0° | 63.1° |
CAP | NAO | CAT | H7 | 174.7° | 61.3° |
CAP | NAO | CAT | H8 | 65.5° | 178.6° |
H1 | CAP | CAQ | H3 | 56.2° | 63.2° |
H1 | CAP | CAQ | H4 | 175.5° | 56.8° |
H2 | CAP | CAQ | H3 | 64.9° | 56.8° |
H2 | CAP | CAQ | H4 | 54.4° | 176.9° |
H5 | CAS | CAT | H7 | 58.0° | 56.9° |
H5 | CAS | CAT | H8 | 177.9° | 63.2° |
H6 | CAS | CAT | H7 | 62.7° | 177.0° |
H6 | CAS | CAT | H8 | 57.1° | 56.9° |
H10 | CAH | CAG | H11 | 3.3° | 0.1° |
H11 | CAG | CAF | H12 | 1.6° | 0.0° |
H13 | CAE | H14 | H15 | 120.0° | 120.0° |