9ZJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | CAO | sing | 1.74Å | 1.73Å | |
CAO | CAH | doub | 1.38Å | 1.39Å | Aromatic |
CAO | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
CAH | CAI | sing | 1.38Å | 1.39Å | Aromatic |
CAJ | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
FAC | CAT | sing | 1.40Å | 1.33Å | |
CAI | CAP | doub | 1.39Å | 1.39Å | Aromatic |
CAQ | CAP | sing | 1.39Å | 1.39Å | Aromatic |
CAQ | CAU | sing | 1.51Å | 1.39Å | |
CAP | NAM | sing | 1.40Å | 1.40Å | |
CAT | FAB | sing | 1.40Å | 1.33Å | |
CAT | FAD | sing | 1.40Å | 1.33Å | |
CAT | CAU | sing | 1.53Å | 1.53Å | |
CAU | OAN | sing | 1.43Å | 1.38Å | |
CAU | CAG | sing | 1.47Å | 1.47Å | |
NAM | CAR | sing | 1.47Å | 1.43Å | |
CAR | OAN | sing | 1.43Å | 1.42Å | |
CAR | CAA | sing | 1.53Å | 1.48Å | |
CAG | CAF | trip | 1.17Å | 1.22Å | |
CAF | CAS | sing | 1.47Å | 1.47Å | |
CAK | CAS | sing | 1.53Å | 1.52Å | |
CAK | CAL | sing | 1.53Å | 1.52Å | |
CAS | CAL | sing | 1.53Å | 1.52Å | |
CAK | H1 | sing | 1.09Å | 1.10Å | |
CAK | H2 | sing | 1.09Å | 1.10Å | |
CAL | H3 | sing | 1.09Å | 1.10Å | |
CAL | H4 | sing | 1.09Å | 1.10Å | |
CAS | H5 | sing | 1.09Å | 1.10Å | |
CAR | H6 | sing | 1.09Å | 1.10Å | |
CAA | H7 | sing | 1.09Å | 1.10Å | |
CAA | H8 | sing | 1.09Å | 1.10Å | |
CAA | H9 | sing | 1.09Å | 1.10Å | |
NAM | H10 | sing | 0.97Å | 1.00Å | |
CAJ | H11 | sing | 1.08Å | 1.08Å | |
CAH | H12 | sing | 1.08Å | 1.08Å | |
CAI | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | CAO | CAH | 119.9° | 119.9° |
CL | CAO | CAJ | 119.9° | 119.9° |
CAH | CAO | CAJ | 120.1° | 120.2° |
CAO | CAH | CAI | 120.0° | 119.9° |
CAO | CAH | H12 | 120.0° | 120.0° |
CAO | CAJ | CAQ | 119.8° | 120.1° |
CAO | CAJ | H11 | 120.1° | 120.0° |
CAH | CAI | CAP | 119.8° | 119.9° |
CAI | CAH | H12 | 120.0° | 120.0° |
CAH | CAI | H13 | 120.1° | 120.1° |
CAJ | CAQ | CAP | 120.1° | 119.6° |
CAJ | CAQ | CAU | 120.3° | 119.8° |
CAQ | CAJ | H11 | 120.1° | 119.9° |
FAC | CAT | FAB | 109.4° | 109.5° |
FAC | CAT | FAD | 109.4° | 109.4° |
FAC | CAT | CAU | 109.5° | 109.5° |
CAI | CAP | CAQ | 120.2° | 120.3° |
CAI | CAP | NAM | 120.6° | 120.2° |
CAP | CAI | H13 | 120.1° | 120.1° |
CAP | CAQ | CAU | 119.6° | 120.6° |
CAQ | CAP | NAM | 119.2° | 119.6° |
CAQ | CAU | CAT | 109.4° | 109.2° |
CAQ | CAU | OAN | 120.4° | 110.2° |
CAQ | CAU | CAG | 109.4° | 109.3° |
CAP | NAM | CAR | 120.4° | 117.9° |
CAP | NAM | H10 | 106.7° | 121.1° |
FAB | CAT | FAD | 109.5° | 109.5° |
FAB | CAT | CAU | 109.5° | 109.5° |
FAD | CAT | CAU | 109.5° | 109.4° |
CAT | CAU | OAN | 121.6° | 109.4° |
CAT | CAU | CAG | 109.5° | 109.3° |
OAN | CAU | CAG | 81.9° | 109.3° |
CAU | OAN | CAR | 121.3° | 113.7° |
CAU | CAG | CAF | 180.0° | 180.0° |
NAM | CAR | OAN | 113.7° | 107.9° |
NAM | CAR | CAA | 120.2° | 109.8° |
NAM | CAR | H6 | 97.1° | 109.8° |
CAR | NAM | H10 | 106.7° | 121.0° |
OAN | CAR | CAA | 121.6° | 109.7° |
OAN | CAR | H6 | 97.2° | 109.8° |
CAA | CAR | H6 | 96.9° | 109.8° |
CAR | CAA | H7 | 109.5° | 109.5° |
CAR | CAA | H8 | 109.5° | 109.5° |
CAR | CAA | H9 | 109.5° | 109.5° |
CAG | CAF | CAS | 180.0° | 180.0° |
CAF | CAS | CAK | 115.0° | 117.5° |
CAF | CAS | CAL | 115.0° | 117.5° |
CAF | CAS | H5 | 118.6° | 115.5° |
CAS | CAK | CAL | 59.9° | 60.0° |
CAK | CAS | CAL | 60.0° | 60.0° |
CAS | CAK | H1 | 120.0° | 117.5° |
CAS | CAK | H2 | 120.0° | 117.5° |
CAK | CAS | H5 | 117.5° | 117.5° |
CAK | CAL | CAS | 60.0° | 60.0° |
CAL | CAK | H1 | 120.0° | 117.5° |
CAL | CAK | H2 | 120.0° | 117.5° |
CAK | CAL | H3 | 120.0° | 117.5° |
CAK | CAL | H4 | 120.0° | 117.5° |
CAS | CAL | H3 | 120.0° | 117.5° |
CAS | CAL | H4 | 120.0° | 117.5° |
CAL | CAS | H5 | 117.5° | 117.5° |
H1 | CAK | H2 | 109.5° | 115.6° |
H3 | CAL | H4 | 109.5° | 115.5° |
H7 | CAA | H8 | 109.4° | 109.4° |
H7 | CAA | H9 | 109.5° | 109.5° |
H8 | CAA | H9 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | CAO | CAH | CAJ | 180.0° | 180.0° |
CL | CAO | CAH | CAI | 180.0° | 179.9° |
CL | CAO | CAJ | CAQ | 179.9° | 180.0° |
CL | CAO | CAJ | H11 | 0.1° | 0.0° |
CL | CAO | CAH | H12 | 0.0° | 0.1° |
CAO | CAH | CAI | H12 | 180.0° | 180.0° |
CAH | CAO | CAJ | CAQ | 0.0° | 0.0° |
CAO | CAH | CAI | CAP | 0.1° | 0.1° |
CAH | CAO | CAJ | H11 | 180.0° | 180.0° |
CAO | CAH | CAI | H13 | 179.9° | 180.0° |
CAJ | CAO | CAH | CAI | 0.1° | 0.1° |
CAO | CAJ | CAQ | H11 | 180.0° | 179.9° |
CAO | CAJ | CAQ | CAP | 0.1° | 0.1° |
CAO | CAJ | CAQ | CAU | 180.0° | 179.8° |
CAJ | CAO | CAH | H12 | 179.9° | 179.9° |
CAH | CAI | CAP | H13 | 180.0° | 179.9° |
CAH | CAI | CAP | CAQ | 0.0° | 0.1° |
CAH | CAI | CAP | NAM | 180.0° | 179.9° |
CAJ | CAQ | CAP | CAI | 0.0° | 0.1° |
CAJ | CAQ | CAP | CAU | 179.9° | 179.9° |
CAJ | CAQ | CAP | NAM | 179.9° | 179.9° |
CAJ | CAQ | CAU | CAT | 25.1° | 41.2° |
CAJ | CAQ | CAU | OAN | 173.3° | 161.4° |
CAJ | CAQ | CAU | CAG | 94.8° | 78.4° |
FAC | CAT | CAU | CAQ | 27.0° | 65.8° |
FAC | CAT | FAB | FAD | 119.9° | 120.0° |
FAC | CAT | FAB | CAU | 120.0° | 120.0° |
FAC | CAT | FAD | CAU | 120.0° | 120.0° |
FAC | CAT | CAU | OAN | 120.7° | 173.5° |
FAC | CAT | CAU | CAG | 146.9° | 53.8° |
CAI | CAP | CAQ | NAM | 180.0° | 180.0° |
CAI | CAP | CAQ | CAU | 180.0° | 179.8° |
CAI | CAP | NAM | CAR | 162.1° | 167.0° |
CAI | CAP | NAM | H10 | 40.5° | 13.0° |
CAP | CAI | CAH | H12 | 179.9° | 180.0° |
CAP | CAQ | CAU | CAT | 154.9° | 138.9° |
CAP | CAQ | CAU | OAN | 6.7° | 18.7° |
CAP | CAQ | CAU | CAG | 85.2° | 101.5° |
CAQ | CAP | NAM | CAR | 17.9° | 13.0° |
CAQ | CAP | NAM | H10 | 139.4° | 167.0° |
CAP | CAQ | CAJ | H11 | 179.9° | 179.9° |
CAQ | CAP | CAI | H13 | 180.0° | 179.8° |
CAU | CAQ | CAP | NAM | 0.0° | 0.3° |
CAQ | CAU | CAT | FAB | 92.9° | 174.1° |
CAQ | CAU | CAT | FAD | 147.0° | 54.1° |
CAQ | CAU | CAT | OAN | 147.7° | 120.7° |
CAQ | CAU | CAT | CAG | 119.8° | 119.6° |
CAQ | CAU | OAN | CAG | 107.8° | 120.2° |
CAQ | CAU | OAN | CAR | 4.5° | 51.6° |
CAQ | CAU | CAG | CAF | 136.2° | 61.2° |
CAU | CAQ | CAJ | H11 | 0.0° | 0.3° |
CAP | NAM | CAR | H10 | 121.5° | 180.0° |
CAP | NAM | CAR | OAN | 27.5° | 42.8° |
CAP | NAM | CAR | CAA | 175.9° | 76.7° |
CAP | NAM | CAR | H6 | 73.6° | 162.5° |
NAM | CAP | CAI | H13 | 0.0° | 0.2° |
FAB | CAT | FAD | CAU | 120.1° | 120.0° |
FAB | CAT | CAU | OAN | 119.3° | 53.4° |
FAB | CAT | CAU | CAG | 26.9° | 66.3° |
FAD | CAT | CAU | OAN | 0.8° | 66.6° |
FAD | CAT | CAU | CAG | 93.2° | 173.7° |
CAT | CAU | OAN | CAG | 107.9° | 119.7° |
CAT | CAU | OAN | CAR | 139.8° | 171.8° |
CAT | CAU | CAG | CAF | 103.9° | 179.2° |
CAU | OAN | CAR | NAM | 20.8° | 63.9° |
CAU | OAN | CAR | CAA | 177.1° | 55.7° |
OAN | CAU | CAG | CAF | 16.8° | 59.5° |
CAU | OAN | CAR | H6 | 80.3° | 176.5° |
CAG | CAU | OAN | CAR | 112.3° | 68.6° |
CAU | CAG | CAF | CAS | 27.0° | NaN° |
NAM | CAR | OAN | CAA | 156.2° | 119.6° |
NAM | CAR | OAN | H6 | 101.1° | 119.7° |
NAM | CAR | CAA | H6 | 102.4° | 120.8° |
NAM | CAR | CAA | H7 | 180.0° | 167.4° |
NAM | CAR | CAA | H8 | 60.0° | 72.6° |
NAM | CAR | CAA | H9 | 60.0° | 47.4° |
OAN | CAR | CAA | H6 | 102.9° | 120.7° |
OAN | CAR | CAA | H7 | 25.3° | 49.0° |
OAN | CAR | CAA | H8 | 145.3° | 169.0° |
OAN | CAR | CAA | H9 | 94.7° | 71.1° |
OAN | CAR | NAM | H10 | 149.0° | 137.2° |
CAR | CAA | H7 | H8 | 120.0° | 120.0° |
CAR | CAA | H7 | H9 | 120.0° | 120.1° |
CAR | CAA | H8 | H9 | 120.0° | 120.1° |
CAA | CAR | NAM | H10 | 54.4° | 103.3° |
CAG | CAF | CAS | CAK | 157.0° | 61.2° |
CAG | CAF | CAS | CAL | 90.0° | 7.4° |
CAG | CAF | CAS | H5 | 56.6° | 153.1° |
CAF | CAS | CAK | CAL | 105.7° | 107.5° |
CAF | CAS | CAK | H5 | 146.8° | 145.0° |
CAF | CAS | CAL | H5 | 146.9° | 145.0° |
CAF | CAS | CAK | H1 | 3.8° | 145.0° |
CAF | CAS | CAK | H2 | 144.8° | 0.1° |
CAF | CAS | CAL | H3 | 3.9° | 0.0° |
CAF | CAS | CAL | H4 | 144.9° | 145.0° |
CAS | CAK | CAL | H1 | 109.4° | 107.5° |
CAS | CAK | CAL | H2 | 109.5° | 107.5° |
CAK | CAS | CAL | H5 | 107.5° | 107.5° |
CAS | CAK | H1 | H2 | 144.8° | 145.8° |
CAS | CAK | CAL | H3 | 109.5° | 107.5° |
CAS | CAK | CAL | H4 | 109.5° | 107.5° |
CAL | CAK | H1 | H2 | 144.8° | 145.7° |
CAK | CAL | H3 | H4 | 144.7° | 145.7° |
CAS | CAL | H3 | H4 | 144.7° | 145.7° |
H1 | CAK | CAL | H3 | 0.1° | 145.0° |
H1 | CAK | CAL | H4 | 141.1° | 0.0° |
H1 | CAK | CAS | H5 | 143.1° | 0.0° |
H2 | CAK | CAL | H3 | 141.0° | 0.0° |
H2 | CAK | CAL | H4 | 0.0° | 145.0° |
H2 | CAK | CAS | H5 | 2.0° | 145.1° |
H3 | CAL | CAS | H5 | 143.1° | 145.0° |
H4 | CAL | CAS | H5 | 2.0° | 0.0° |
H6 | CAR | CAA | H7 | 77.6° | 71.8° |
H6 | CAR | CAA | H8 | 42.4° | 48.2° |
H6 | CAR | CAA | H9 | 162.4° | 168.2° |
H6 | CAR | NAM | H10 | 47.9° | 17.5° |
H7 | CAA | H8 | H9 | 120.0° | 119.9° |
H12 | CAH | CAI | H13 | 0.1° | 0.1° |