2H4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAK | CAJ | sing | 1.53Å | 1.50Å | |
CAK | CAS | sing | 1.51Å | 1.51Å | |
CAJ | NAM | sing | 1.47Å | 1.52Å | |
CAH | CAS | doub | 1.39Å | 1.43Å | Aromatic |
CAH | CAQ | sing | 1.38Å | 1.37Å | Aromatic |
CAS | CAT | sing | 1.38Å | 1.39Å | Aromatic |
NAM | CAU | sing | 1.47Å | 1.49Å | |
OAC | CAQ | sing | 1.36Å | 1.40Å | |
CAQ | CAR | doub | 1.39Å | 1.38Å | Aromatic |
CAT | CAU | sing | 1.51Å | 1.56Å | |
CAT | CAI | doub | 1.39Å | 1.39Å | Aromatic |
CAU | CAL | sing | 1.53Å | 1.46Å | |
CAR | CAI | sing | 1.38Å | 1.42Å | Aromatic |
CAR | OAD | sing | 1.36Å | 1.40Å | |
CAL | CAN | sing | 1.51Å | 1.60Å | |
CAG | CAN | doub | 1.38Å | 1.38Å | Aromatic |
CAG | CAP | sing | 1.39Å | 1.44Å | Aromatic |
OAB | CAP | sing | 1.36Å | 1.37Å | |
CAN | CAE | sing | 1.38Å | 1.34Å | Aromatic |
CAP | CAO | doub | 1.39Å | 1.39Å | Aromatic |
CAE | CAF | doub | 1.38Å | 1.39Å | Aromatic |
CAO | CAF | sing | 1.39Å | 1.38Å | Aromatic |
CAO | OAA | sing | 1.36Å | 1.40Å | |
OAC | H1 | sing | 0.97Å | 0.95Å | |
CAH | H2 | sing | 1.08Å | 1.08Å | |
OAD | H3 | sing | 0.97Å | 0.95Å | |
CAI | H4 | sing | 1.08Å | 1.08Å | |
CAK | H5 | sing | 1.09Å | 1.10Å | |
CAK | H6 | sing | 1.09Å | 1.10Å | |
CAJ | H7 | sing | 1.09Å | 1.10Å | |
CAJ | H8 | sing | 1.09Å | 1.10Å | |
NAM | H9 | sing | 1.01Å | 1.00Å | |
CAU | H11 | sing | 1.09Å | 1.10Å | |
CAL | H12 | sing | 1.09Å | 1.10Å | |
CAL | H13 | sing | 1.09Å | 1.10Å | |
CAG | H14 | sing | 1.08Å | 1.08Å | |
CAE | H15 | sing | 1.08Å | 1.08Å | |
CAF | H16 | sing | 1.08Å | 1.08Å | |
OAA | H17 | sing | 0.97Å | 0.95Å | |
OAB | H18 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAJ | CAK | CAS | 113.8° | 110.0° |
CAK | CAJ | NAM | 110.4° | 108.5° |
CAJ | CAK | H5 | 108.4° | 109.3° |
CAJ | CAK | H6 | 108.4° | 109.4° |
CAK | CAJ | H7 | 109.3° | 109.7° |
CAK | CAJ | H8 | 109.3° | 109.6° |
CAK | CAS | CAH | 118.4° | 118.4° |
CAK | CAS | CAT | 123.9° | 121.7° |
CAS | CAK | H5 | 108.4° | 109.4° |
CAS | CAK | H6 | 108.4° | 109.4° |
CAJ | NAM | CAU | 109.4° | 110.3° |
NAM | CAJ | H7 | 109.2° | 109.6° |
NAM | CAJ | H8 | 109.2° | 109.6° |
CAJ | NAM | H9 | 109.5° | 111.0° |
CAS | CAH | CAQ | 119.0° | 120.4° |
CAH | CAS | CAT | 117.6° | 120.0° |
CAS | CAH | H2 | 120.5° | 119.8° |
CAH | CAQ | OAC | 119.1° | 120.1° |
CAH | CAQ | CAR | 122.9° | 119.7° |
CAQ | CAH | H2 | 120.5° | 119.8° |
CAS | CAT | CAU | 117.1° | 121.8° |
CAS | CAT | CAI | 122.8° | 119.9° |
NAM | CAU | CAT | 112.5° | 110.5° |
NAM | CAU | CAL | 110.4° | 109.1° |
CAU | NAM | H9 | 109.5° | 110.9° |
NAM | CAU | H11 | 104.7° | 109.4° |
OAC | CAQ | CAR | 117.9° | 120.2° |
CAQ | OAC | H1 | 109.5° | 114.0° |
CAQ | CAR | CAI | 119.2° | 119.7° |
CAQ | CAR | OAD | 122.0° | 120.2° |
CAU | CAT | CAI | 120.0° | 118.3° |
CAT | CAU | CAL | 118.6° | 109.2° |
CAT | CAU | H11 | 104.0° | 109.3° |
CAT | CAI | CAR | 118.3° | 120.4° |
CAT | CAI | H4 | 120.9° | 119.8° |
CAU | CAL | CAN | 118.0° | 109.4° |
CAL | CAU | H11 | 105.1° | 109.2° |
CAU | CAL | H12 | 107.3° | 109.5° |
CAU | CAL | H13 | 107.3° | 109.5° |
CAI | CAR | OAD | 118.7° | 120.1° |
CAR | CAI | H4 | 120.8° | 119.8° |
CAR | OAD | H3 | 109.5° | 114.0° |
CAL | CAN | CAG | 120.5° | 119.9° |
CAL | CAN | CAE | 116.9° | 119.9° |
CAN | CAL | H12 | 107.3° | 109.5° |
CAN | CAL | H13 | 107.3° | 109.5° |
CAN | CAG | CAP | 117.8° | 120.0° |
CAG | CAN | CAE | 122.6° | 120.1° |
CAN | CAG | H14 | 121.1° | 120.0° |
CAG | CAP | OAB | 121.3° | 120.0° |
CAG | CAP | CAO | 118.5° | 119.9° |
CAP | CAG | H14 | 121.1° | 120.0° |
OAB | CAP | CAO | 120.1° | 120.1° |
CAP | OAB | H18 | 109.5° | 114.1° |
CAN | CAE | CAF | 120.3° | 120.2° |
CAN | CAE | H15 | 119.8° | 119.9° |
CAP | CAO | CAF | 120.8° | 119.8° |
CAP | CAO | OAA | 119.3° | 120.1° |
CAE | CAF | CAO | 120.0° | 120.0° |
CAF | CAE | H15 | 119.9° | 120.0° |
CAE | CAF | H16 | 120.0° | 119.9° |
CAF | CAO | OAA | 119.9° | 120.1° |
CAO | CAF | H16 | 120.0° | 120.1° |
CAO | OAA | H17 | 109.5° | 114.0° |
H5 | CAK | H6 | 109.5° | 109.3° |
H7 | CAJ | H8 | 109.5° | 109.8° |
H12 | CAL | H13 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAJ | CAK | CAS | H5 | 120.6° | 120.1° |
CAJ | CAK | CAS | H6 | 120.6° | 120.2° |
CAK | CAJ | NAM | H7 | 120.1° | 119.7° |
CAK | CAJ | NAM | H8 | 120.1° | 119.7° |
CAJ | CAK | CAS | CAH | 169.1° | 163.3° |
CAJ | CAK | CAS | CAT | 14.7° | 17.0° |
CAK | CAJ | NAM | CAU | 65.0° | 71.3° |
CAJ | CAK | H5 | H6 | 118.0° | 119.7° |
CAK | CAJ | H7 | H8 | 119.6° | 120.5° |
CAK | CAJ | NAM | H9 | 175.0° | 165.3° |
CAS | CAK | CAJ | NAM | 43.3° | 50.4° |
CAK | CAS | CAH | CAT | 176.5° | 179.7° |
CAK | CAS | CAH | CAQ | 179.5° | 179.5° |
CAK | CAS | CAT | CAU | 5.4° | 0.5° |
CAK | CAS | CAT | CAI | 177.8° | 179.2° |
CAK | CAS | CAH | H2 | 0.5° | 0.5° |
CAS | CAK | H5 | H6 | 118.1° | 119.8° |
CAS | CAK | CAJ | H7 | 76.8° | 69.3° |
CAS | CAK | CAJ | H8 | 163.5° | 170.1° |
CAJ | NAM | CAU | H9 | 120.0° | 123.4° |
CAJ | NAM | CAU | CAT | 55.2° | 52.6° |
CAJ | NAM | CAU | CAL | 169.8° | 172.7° |
NAM | CAJ | CAK | H5 | 77.3° | 170.6° |
NAM | CAJ | CAK | H6 | 164.0° | 69.7° |
NAM | CAJ | H7 | H8 | 119.6° | 120.5° |
CAJ | NAM | CAU | H11 | 57.2° | 67.8° |
CAS | CAH | CAQ | H2 | 180.0° | 180.0° |
CAS | CAH | CAQ | OAC | 179.7° | 180.0° |
CAS | CAH | CAQ | CAR | 4.6° | 0.3° |
CAH | CAS | CAT | CAU | 178.4° | 179.7° |
CAH | CAS | CAT | CAI | 1.6° | 0.5° |
CAH | CAS | CAK | H5 | 70.3° | 43.2° |
CAH | CAS | CAK | H6 | 48.5° | 76.6° |
CAQ | CAH | CAS | CAT | 3.1° | 0.2° |
CAH | CAQ | OAC | CAR | 175.9° | 179.7° |
CAH | CAQ | CAR | CAI | 4.5° | 0.4° |
CAH | CAQ | CAR | OAD | 178.0° | 179.7° |
CAH | CAQ | OAC | H1 | 180.0° | 89.8° |
CAS | CAT | CAU | NAM | 26.0° | 17.6° |
CAS | CAT | CAU | CAI | 176.9° | 179.7° |
CAS | CAT | CAU | CAL | 157.0° | 137.6° |
CAS | CAT | CAI | CAR | 1.4° | 0.4° |
CAT | CAS | CAH | H2 | 177.0° | 179.8° |
CAS | CAT | CAI | H4 | 178.6° | 179.6° |
CAT | CAS | CAK | H5 | 105.9° | 137.1° |
CAT | CAS | CAK | H6 | 135.3° | 103.2° |
CAS | CAT | CAU | H11 | 86.7° | 102.9° |
NAM | CAU | CAT | CAL | 131.0° | 120.1° |
NAM | CAU | CAT | H11 | 112.7° | 120.5° |
NAM | CAU | CAT | CAI | 157.1° | 162.2° |
NAM | CAU | CAL | H11 | 112.4° | 119.6° |
NAM | CAU | CAL | CAN | 157.4° | 64.1° |
CAU | NAM | CAJ | H7 | 55.2° | 48.4° |
CAU | NAM | CAJ | H8 | 174.9° | 169.1° |
NAM | CAU | CAL | H12 | 36.2° | 55.9° |
NAM | CAU | CAL | H13 | 81.4° | 175.9° |
OAC | CAQ | CAR | CAI | 179.8° | 179.9° |
OAC | CAQ | CAR | OAD | 2.3° | 0.1° |
OAC | CAQ | CAH | H2 | 0.3° | 0.0° |
CAQ | CAR | CAI | CAT | 2.7° | 0.1° |
CAQ | CAR | CAI | OAD | 177.6° | 180.0° |
CAR | CAQ | OAC | H1 | 4.1° | 90.0° |
CAR | CAQ | CAH | H2 | 175.4° | 179.7° |
CAQ | CAR | OAD | H3 | 180.0° | 90.0° |
CAQ | CAR | CAI | H4 | 177.3° | 180.0° |
CAT | CAU | CAL | H11 | 115.7° | 119.5° |
CAU | CAT | CAI | CAR | 178.1° | 179.9° |
CAT | CAU | CAL | CAN | 70.6° | 175.0° |
CAU | CAT | CAI | H4 | 1.9° | 0.2° |
CAT | CAU | NAM | H9 | 175.2° | 176.0° |
CAT | CAU | CAL | H12 | 168.1° | 65.0° |
CAT | CAU | CAL | H13 | 50.6° | 55.0° |
CAI | CAT | CAU | CAL | 26.1° | 42.1° |
CAT | CAI | CAR | H4 | 180.0° | 180.0° |
CAT | CAI | CAR | OAD | 179.7° | 180.0° |
CAI | CAT | CAU | H11 | 90.1° | 77.3° |
CAU | CAL | CAN | H12 | 121.2° | 120.0° |
CAU | CAL | CAN | H13 | 121.2° | 120.0° |
CAU | CAL | CAN | CAG | 45.0° | 89.7° |
CAU | CAL | CAN | CAE | 133.2° | 90.0° |
CAL | CAU | NAM | H9 | 49.8° | 63.9° |
CAU | CAL | H12 | H13 | 116.2° | 120.0° |
CAI | CAR | OAD | H3 | 2.5° | 90.0° |
OAD | CAR | CAI | H4 | 0.3° | 0.0° |
CAL | CAN | CAG | CAE | 178.1° | 179.8° |
CAL | CAN | CAG | CAP | 178.5° | 180.0° |
CAL | CAN | CAE | CAF | 178.8° | 180.0° |
CAN | CAL | CAU | H11 | 45.1° | 55.5° |
CAN | CAL | H12 | H13 | 116.1° | 120.0° |
CAL | CAN | CAG | H14 | 1.5° | 0.0° |
CAL | CAN | CAE | H15 | 1.2° | 0.0° |
CAN | CAG | CAP | H14 | 180.0° | 179.9° |
CAN | CAG | CAP | OAB | 175.8° | 180.0° |
CAN | CAG | CAP | CAO | 0.0° | 0.0° |
CAG | CAN | CAE | CAF | 0.6° | 0.2° |
CAG | CAN | CAL | H12 | 76.3° | 150.2° |
CAG | CAN | CAL | H13 | 166.2° | 30.2° |
CAG | CAN | CAE | H15 | 179.3° | 179.8° |
CAG | CAP | OAB | CAO | 175.7° | 180.0° |
CAP | CAG | CAN | CAE | 0.5° | 0.2° |
CAG | CAP | CAO | CAF | 0.2° | 0.2° |
CAG | CAP | CAO | OAA | 179.9° | 180.0° |
CAG | CAP | OAB | H18 | 180.0° | 90.0° |
OAB | CAP | CAO | CAF | 176.1° | 179.8° |
OAB | CAP | CAO | OAA | 4.2° | 0.1° |
OAB | CAP | CAG | H14 | 4.2° | 0.0° |
CAN | CAE | CAF | H15 | 180.0° | 180.0° |
CAN | CAE | CAF | CAO | 0.4° | 0.0° |
CAE | CAN | CAL | H12 | 105.6° | 30.0° |
CAE | CAN | CAL | H13 | 12.0° | 150.0° |
CAE | CAN | CAG | H14 | 179.6° | 179.8° |
CAN | CAE | CAF | H16 | 179.6° | 179.9° |
CAP | CAO | CAF | CAE | 0.1° | 0.2° |
CAP | CAO | CAF | OAA | 179.7° | 179.8° |
CAO | CAP | CAG | H14 | 180.0° | 180.0° |
CAP | CAO | CAF | H16 | 179.9° | 179.7° |
CAP | CAO | OAA | H17 | 180.0° | 90.2° |
CAO | CAP | OAB | H18 | 4.3° | 90.0° |
CAE | CAF | CAO | H16 | 180.0° | 180.0° |
CAE | CAF | CAO | OAA | 179.8° | 179.9° |
CAO | CAF | CAE | H15 | 179.6° | 180.0° |
CAF | CAO | OAA | H17 | 0.3° | 90.0° |
OAA | CAO | CAF | H16 | 0.2° | 0.1° |
H5 | CAK | CAJ | H7 | 162.6° | 50.9° |
H5 | CAK | CAJ | H8 | 42.8° | 69.8° |
H6 | CAK | CAJ | H7 | 43.8° | 170.6° |
H6 | CAK | CAJ | H8 | 75.9° | 49.9° |
H7 | CAJ | NAM | H9 | 64.8° | 74.9° |
H8 | CAJ | NAM | H9 | 54.9° | 45.7° |
H9 | NAM | CAU | H11 | 62.8° | 55.6° |
H11 | CAU | CAL | H12 | 76.2° | 175.5° |
H11 | CAU | CAL | H13 | 166.3° | 64.5° |
H15 | CAE | CAF | H16 | 0.4° | 0.0° |