M4K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAA | CAQ | doub | 1.21Å | 1.40Å | |
CAQ | CAH | sing | 1.52Å | 1.39Å | |
CAQ | NAN | sing | 1.35Å | 1.32Å | |
CAH | CAP | sing | 1.52Å | 1.39Å | |
NAN | CAR | sing | 1.34Å | 1.32Å | |
CAP | CAL | sing | 1.51Å | 1.54Å | |
CAP | NAM | doub | 1.30Å | 1.32Å | |
CAL | NAT | sing | 1.47Å | 1.47Å | |
CAR | NAM | sing | 1.34Å | 1.32Å | |
CAR | OAB | doub | 1.21Å | 1.39Å | |
NAT | CAS | sing | 1.47Å | 1.45Å | |
NAT | CAK | sing | 1.47Å | 1.48Å | |
CAD | CAF | doub | 1.38Å | 1.39Å | Aromatic |
CAD | CAC | sing | 1.38Å | 1.40Å | Aromatic |
CAF | CAO | sing | 1.38Å | 1.40Å | Aromatic |
CAI | CAS | sing | 1.53Å | 1.38Å | |
CAI | CAJ | sing | 1.53Å | 1.40Å | |
CAS | CAJ | sing | 1.53Å | 1.38Å | |
CAC | CAE | doub | 1.38Å | 1.39Å | Aromatic |
CAO | CAK | sing | 1.51Å | 1.54Å | |
CAO | CAG | doub | 1.38Å | 1.40Å | Aromatic |
CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
CAC | H1 | sing | 1.08Å | 1.08Å | |
CAD | H2 | sing | 1.08Å | 1.08Å | |
CAE | H3 | sing | 1.08Å | 1.08Å | |
CAF | H4 | sing | 1.08Å | 1.08Å | |
CAG | H5 | sing | 1.08Å | 1.08Å | |
CAH | H6 | sing | 1.09Å | 1.10Å | |
CAH | H7 | sing | 1.09Å | 1.10Å | |
CAI | H8 | sing | 1.09Å | 1.10Å | |
CAI | H9 | sing | 1.09Å | 1.10Å | |
CAJ | H10 | sing | 1.09Å | 1.10Å | |
CAJ | H11 | sing | 1.09Å | 1.10Å | |
CAK | H12 | sing | 1.09Å | 1.10Å | |
CAK | H13 | sing | 1.09Å | 1.10Å | |
CAL | H14 | sing | 1.09Å | 1.10Å | |
CAL | H15 | sing | 1.09Å | 1.10Å | |
CAS | H16 | sing | 1.09Å | 1.10Å | |
NAN | H17 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAA | CAQ | CAH | 120.2° | 121.5° |
OAA | CAQ | NAN | 118.9° | 121.6° |
CAH | CAQ | NAN | 121.0° | 116.9° |
CAQ | CAH | CAP | 117.2° | 116.2° |
CAQ | CAH | H6 | 107.5° | 108.1° |
CAQ | CAH | H7 | 107.5° | 108.0° |
CAQ | NAN | CAR | 119.4° | 121.3° |
CAQ | NAN | H17 | 120.3° | 119.4° |
CAH | CAP | CAL | 120.2° | 121.0° |
CAH | CAP | NAM | 119.1° | 118.0° |
CAP | CAH | H6 | 107.5° | 108.1° |
CAP | CAH | H7 | 107.5° | 108.1° |
NAN | CAR | NAM | 122.2° | 124.8° |
NAN | CAR | OAB | 118.0° | 117.6° |
CAR | NAN | H17 | 120.3° | 119.4° |
CAL | CAP | NAM | 120.7° | 121.0° |
CAP | CAL | NAT | 111.8° | 109.5° |
CAP | CAL | H14 | 108.9° | 109.5° |
CAP | CAL | H15 | 108.9° | 109.5° |
CAP | NAM | CAR | 121.2° | 122.9° |
CAL | NAT | CAS | 118.1° | 111.0° |
CAL | NAT | CAK | 121.7° | 111.0° |
NAT | CAL | H14 | 108.9° | 109.5° |
NAT | CAL | H15 | 108.9° | 109.5° |
NAM | CAR | OAB | 119.8° | 117.6° |
CAS | NAT | CAK | 120.0° | 111.0° |
NAT | CAS | CAI | 148.9° | 117.5° |
NAT | CAS | CAJ | 150.3° | 117.5° |
NAT | CAS | H16 | 90.5° | 115.6° |
NAT | CAK | CAO | 112.0° | 109.5° |
NAT | CAK | H12 | 108.8° | 109.5° |
NAT | CAK | H13 | 108.8° | 109.5° |
CAF | CAD | CAC | 119.8° | 120.0° |
CAD | CAF | CAO | 119.5° | 120.0° |
CAF | CAD | H2 | 120.1° | 120.0° |
CAD | CAF | H4 | 120.3° | 120.0° |
CAD | CAC | CAE | 120.4° | 120.0° |
CAD | CAC | H1 | 119.8° | 120.0° |
CAC | CAD | H2 | 120.1° | 120.0° |
CAF | CAO | CAK | 119.9° | 120.0° |
CAF | CAO | CAG | 120.8° | 120.0° |
CAO | CAF | H4 | 120.2° | 120.0° |
CAS | CAI | CAJ | 59.5° | 60.0° |
CAI | CAS | CAJ | 60.7° | 60.0° |
CAS | CAI | H8 | 120.1° | 117.5° |
CAS | CAI | H9 | 120.1° | 117.4° |
CAI | CAS | H16 | 90.5° | 117.5° |
CAI | CAJ | CAS | 59.7° | 60.0° |
CAJ | CAI | H8 | 120.1° | 117.5° |
CAJ | CAI | H9 | 120.1° | 117.5° |
CAI | CAJ | H10 | 120.0° | 117.5° |
CAI | CAJ | H11 | 120.1° | 117.5° |
CAS | CAJ | H10 | 120.0° | 117.5° |
CAS | CAJ | H11 | 120.0° | 117.5° |
CAJ | CAS | H16 | 90.5° | 117.5° |
CAC | CAE | CAG | 120.1° | 120.0° |
CAE | CAC | H1 | 119.8° | 120.0° |
CAC | CAE | H3 | 119.9° | 120.0° |
CAK | CAO | CAG | 119.3° | 120.0° |
CAO | CAK | H12 | 108.8° | 109.4° |
CAO | CAK | H13 | 108.8° | 109.5° |
CAO | CAG | CAE | 119.4° | 120.0° |
CAO | CAG | H5 | 120.3° | 120.0° |
CAG | CAE | H3 | 120.0° | 120.0° |
CAE | CAG | H5 | 120.3° | 120.0° |
H6 | CAH | H7 | 109.5° | 108.0° |
H8 | CAI | H9 | 109.5° | 115.6° |
H10 | CAJ | H11 | 109.5° | 115.5° |
H12 | CAK | H13 | 109.5° | 109.4° |
H14 | CAL | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAA | CAQ | CAH | NAN | 179.7° | 180.0° |
OAA | CAQ | CAH | CAP | 180.0° | 180.0° |
OAA | CAQ | NAN | CAR | 179.7° | 180.0° |
OAA | CAQ | CAH | H6 | 58.8° | 58.3° |
OAA | CAQ | CAH | H7 | 58.9° | 58.4° |
OAA | CAQ | NAN | H17 | 0.3° | 0.0° |
CAQ | CAH | CAP | H6 | 121.1° | 121.7° |
CAQ | CAH | CAP | H7 | 121.1° | 121.6° |
CAH | CAQ | NAN | CAR | 0.0° | 0.0° |
CAQ | CAH | CAP | CAL | 179.7° | 180.0° |
CAQ | CAH | CAP | NAM | 0.3° | 0.0° |
CAQ | CAH | H6 | H7 | 116.5° | 116.7° |
CAH | CAQ | NAN | H17 | 180.0° | 180.0° |
NAN | CAQ | CAH | CAP | 0.2° | 0.0° |
CAQ | NAN | CAR | H17 | 180.0° | 180.0° |
CAQ | NAN | CAR | NAM | 0.8° | 0.0° |
CAQ | NAN | CAR | OAB | 179.9° | 179.9° |
NAN | CAQ | CAH | H6 | 120.9° | 121.7° |
NAN | CAQ | CAH | H7 | 121.3° | 121.6° |
CAH | CAP | CAL | NAM | 179.4° | 180.0° |
CAH | CAP | CAL | NAT | 123.6° | 180.0° |
CAH | CAP | NAM | CAR | 1.1° | 0.0° |
CAP | CAH | H6 | H7 | 116.5° | 116.8° |
CAH | CAP | CAL | H14 | 116.1° | 60.0° |
CAH | CAP | CAL | H15 | 3.2° | 60.0° |
NAN | CAR | NAM | CAP | 1.4° | 0.0° |
NAN | CAR | NAM | OAB | 179.1° | 179.9° |
CAP | CAL | NAT | H14 | 120.3° | 120.0° |
CAP | CAL | NAT | H15 | 120.4° | 120.0° |
CAL | CAP | NAM | CAR | 179.5° | 180.0° |
CAP | CAL | NAT | CAS | 107.2° | 66.0° |
CAP | CAL | NAT | CAK | 77.3° | 170.0° |
CAL | CAP | CAH | H6 | 59.2° | 58.3° |
CAL | CAP | CAH | H7 | 58.6° | 58.5° |
CAP | CAL | H14 | H15 | 119.0° | 120.0° |
NAM | CAP | CAL | NAT | 55.8° | 0.0° |
CAP | NAM | CAR | OAB | 179.5° | 180.0° |
NAM | CAP | CAH | H6 | 121.4° | 121.8° |
NAM | CAP | CAH | H7 | 120.8° | 121.5° |
NAM | CAP | CAL | H14 | 64.5° | 120.0° |
NAM | CAP | CAL | H15 | 176.2° | 120.0° |
CAL | NAT | CAS | CAK | 175.6° | 124.0° |
CAL | NAT | CAS | CAI | 3.7° | 177.0° |
CAL | NAT | CAS | CAJ | 172.5° | 114.4° |
CAL | NAT | CAK | CAO | 53.6° | 72.3° |
CAL | NAT | CAK | H12 | 174.0° | 47.7° |
CAL | NAT | CAK | H13 | 66.7° | 167.7° |
NAT | CAL | H14 | H15 | 118.9° | 120.0° |
CAL | NAT | CAS | H16 | 95.6° | 31.3° |
NAM | CAR | NAN | H17 | 179.2° | 180.0° |
OAB | CAR | NAN | H17 | 0.1° | 0.0° |
NAT | CAS | CAI | CAJ | 177.9° | 107.5° |
NAT | CAS | CAI | H16 | 91.8° | 145.1° |
NAT | CAS | CAJ | H16 | 91.9° | 145.0° |
CAS | NAT | CAK | CAO | 130.9° | 163.7° |
NAT | CAS | CAI | H8 | 68.5° | 145.0° |
NAT | CAS | CAI | H9 | 72.8° | 0.1° |
NAT | CAS | CAJ | H10 | 68.4° | 0.0° |
NAT | CAS | CAJ | H11 | 72.8° | 145.0° |
CAS | NAT | CAK | H12 | 10.6° | 76.3° |
CAS | NAT | CAK | H13 | 108.7° | 43.7° |
CAS | NAT | CAL | H14 | 13.1° | 54.0° |
CAS | NAT | CAL | H15 | 132.4° | 174.0° |
NAT | CAK | CAO | CAF | 113.3° | 84.8° |
CAK | NAT | CAS | CAI | 171.9° | 59.0° |
CAK | NAT | CAS | CAJ | 11.9° | 9.6° |
NAT | CAK | CAO | H12 | 120.4° | 120.0° |
NAT | CAK | CAO | H13 | 120.4° | 120.1° |
NAT | CAK | CAO | CAG | 66.3° | 95.5° |
NAT | CAK | H12 | H13 | 118.8° | 120.0° |
CAK | NAT | CAL | H14 | 162.4° | 70.0° |
CAK | NAT | CAL | H15 | 43.1° | 50.0° |
CAK | NAT | CAS | H16 | 80.0° | 155.3° |
CAF | CAD | CAC | H2 | 180.0° | 179.9° |
CAD | CAF | CAO | H4 | 180.0° | 180.0° |
CAF | CAD | CAC | CAE | 0.2° | 0.1° |
CAD | CAF | CAO | CAK | 179.4° | 180.0° |
CAD | CAF | CAO | CAG | 0.2° | 0.3° |
CAF | CAD | CAC | H1 | 179.8° | 179.7° |
CAC | CAD | CAF | CAO | 0.1° | 0.1° |
CAD | CAC | CAE | H1 | 180.0° | 179.7° |
CAD | CAC | CAE | CAG | 0.2° | 0.3° |
CAD | CAC | CAE | H3 | 179.8° | 179.7° |
CAC | CAD | CAF | H4 | 179.8° | 179.9° |
CAF | CAO | CAK | CAG | 179.6° | 179.7° |
CAF | CAO | CAG | CAE | 0.3° | 0.6° |
CAO | CAF | CAD | H2 | 179.9° | 180.0° |
CAF | CAO | CAG | H5 | 179.8° | 180.0° |
CAF | CAO | CAK | H12 | 126.3° | 155.2° |
CAF | CAO | CAK | H13 | 7.1° | 35.2° |
CAS | CAI | CAJ | H8 | 109.3° | 107.5° |
CAS | CAI | CAJ | H9 | 109.4° | 107.4° |
CAI | CAS | CAJ | H16 | 90.3° | 107.5° |
CAS | CAI | H8 | H9 | 145.0° | 145.6° |
CAS | CAI | CAJ | H10 | 109.4° | 107.5° |
CAS | CAI | CAJ | H11 | 109.4° | 107.5° |
CAJ | CAI | H8 | H9 | 145.0° | 145.8° |
CAI | CAJ | H10 | H11 | 144.9° | 145.6° |
CAS | CAJ | H10 | H11 | 144.9° | 145.7° |
CAC | CAE | CAG | CAO | 0.3° | 0.6° |
CAC | CAE | CAG | H3 | 180.0° | 179.9° |
CAE | CAC | CAD | H2 | 179.9° | 180.0° |
CAC | CAE | CAG | H5 | 179.8° | 180.0° |
CAK | CAO | CAG | CAE | 179.3° | 179.7° |
CAK | CAO | CAF | H4 | 0.6° | 0.0° |
CAK | CAO | CAG | H5 | 0.6° | 0.3° |
CAO | CAK | H12 | H13 | 118.8° | 120.0° |
CAO | CAG | CAE | H5 | 180.0° | 179.4° |
CAO | CAG | CAE | H3 | 179.7° | 179.5° |
CAG | CAO | CAF | H4 | 179.8° | 179.7° |
CAG | CAO | CAK | H12 | 54.1° | 24.5° |
CAG | CAO | CAK | H13 | 173.3° | 144.5° |
CAG | CAE | CAC | H1 | 179.8° | 180.0° |
H1 | CAC | CAD | H2 | 0.1° | 0.3° |
H1 | CAC | CAE | H3 | 0.2° | 0.1° |
H2 | CAD | CAF | H4 | 0.1° | 0.0° |
H3 | CAE | CAG | H5 | 0.2° | 0.0° |
H8 | CAI | CAJ | H10 | 0.0° | 145.0° |
H8 | CAI | CAJ | H11 | 141.3° | 0.0° |
H8 | CAI | CAS | H16 | 160.4° | 0.1° |
H9 | CAI | CAJ | H10 | 141.3° | 0.1° |
H9 | CAI | CAJ | H11 | 0.0° | 145.1° |
H9 | CAI | CAS | H16 | 19.0° | 145.0° |
H10 | CAJ | CAS | H16 | 160.3° | 145.0° |
H11 | CAJ | CAS | H16 | 19.1° | 0.0° |