0MB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NJ | SAM | sing | 1.70Å | 1.69Å | Aromatic |
NJ | CAO | doub | 1.31Å | 1.33Å | Aromatic |
NK | CAO | sing | 1.32Å | 1.39Å | Aromatic |
NK | CAP | doub | 1.31Å | 1.34Å | Aromatic |
NL | CAF | sing | 1.48Å | 1.50Å | |
NL | CAG | sing | 1.44Å | 1.50Å | |
NQ | CAI | sing | 1.48Å | 1.48Å | |
NQ | CAP | sing | 1.38Å | 1.38Å | |
NQ | C10 | sing | 1.44Å | 1.47Å | |
CAA | CAB | doub | 1.38Å | 1.40Å | Aromatic |
CAA | CAC | sing | 1.38Å | 1.40Å | Aromatic |
CAB | CAD | sing | 1.38Å | 1.38Å | Aromatic |
CAC | CAE | doub | 1.38Å | 1.39Å | Aromatic |
CAD | CAN | doub | 1.39Å | 1.39Å | Aromatic |
CAE | CAN | sing | 1.39Å | 1.38Å | Aromatic |
CAF | C9 | sing | 1.46Å | 1.52Å | |
CAG | CAI | sing | 1.54Å | 1.52Å | |
SAM | CAP | sing | 1.72Å | 1.74Å | Aromatic |
CAN | CAO | sing | 1.48Å | 1.44Å | |
C9 | C10 | sing | 1.54Å | 1.52Å | |
NL | HL | sing | 1.01Å | 1.00Å | |
CAF | HAF1 | sing | 1.09Å | 1.10Å | |
CAF | HAF2 | sing | 1.09Å | 1.10Å | |
CAG | HAG1 | sing | 1.09Å | 1.10Å | |
CAG | HAG2 | sing | 1.09Å | 1.10Å | |
CAI | HAI1 | sing | 1.09Å | 1.10Å | |
CAI | HAI2 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
CAA | HAA | sing | 1.08Å | 1.08Å | |
CAB | HAB | sing | 1.08Å | 1.08Å | |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
C9 | H91C | sing | 1.09Å | 1.10Å | |
C9 | H92C | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
SAM | NJ | CAO | 108.9° | 105.8° |
NJ | SAM | CAP | 91.7° | 94.7° |
NJ | CAO | NK | 118.0° | 117.5° |
NJ | CAO | CAN | 120.4° | 121.3° |
CAO | NK | CAP | 109.4° | 116.8° |
NK | CAO | CAN | 121.6° | 121.3° |
NK | CAP | NQ | 125.7° | 127.4° |
NK | CAP | SAM | 111.9° | 105.2° |
CAF | NL | CAG | 115.7° | 110.0° |
NL | CAF | C9 | 109.2° | 112.2° |
CAF | NL | HL | 107.9° | 111.0° |
NL | CAF | HAF1 | 109.6° | 109.0° |
NL | CAF | HAF2 | 109.5° | 108.9° |
NL | CAG | CAI | 107.8° | 112.6° |
CAG | NL | HL | 107.9° | 111.0° |
NL | CAG | HAG1 | 109.9° | 108.8° |
NL | CAG | HAG2 | 109.9° | 108.9° |
CAI | NQ | CAP | 117.3° | 111.0° |
CAI | NQ | C10 | 120.7° | 114.3° |
NQ | CAI | CAG | 112.5° | 112.8° |
NQ | CAI | HAI1 | 108.7° | 108.8° |
NQ | CAI | HAI2 | 108.7° | 108.8° |
CAP | NQ | C10 | 115.5° | 111.0° |
NQ | CAP | SAM | 122.3° | 127.4° |
NQ | C10 | C9 | 114.2° | 108.6° |
NQ | C10 | H101 | 108.3° | 109.6° |
NQ | C10 | H102 | 108.3° | 109.6° |
CAB | CAA | CAC | 119.2° | 120.3° |
CAA | CAB | CAD | 116.7° | 120.1° |
CAB | CAA | HAA | 120.4° | 119.9° |
CAA | CAB | HAB | 121.7° | 119.9° |
CAA | CAC | CAE | 124.5° | 120.1° |
CAC | CAA | HAA | 120.4° | 119.9° |
CAA | CAC | HAC | 117.8° | 119.9° |
CAB | CAD | CAN | 122.4° | 119.9° |
CAD | CAB | HAB | 121.7° | 119.9° |
CAB | CAD | HAD | 118.8° | 120.1° |
CAC | CAE | CAN | 114.4° | 119.9° |
CAE | CAC | HAC | 117.7° | 120.0° |
CAC | CAE | HAE | 122.8° | 120.0° |
CAD | CAN | CAE | 122.7° | 119.8° |
CAD | CAN | CAO | 118.5° | 120.1° |
CAN | CAD | HAD | 118.8° | 120.1° |
CAE | CAN | CAO | 118.7° | 120.1° |
CAN | CAE | HAE | 122.8° | 120.1° |
CAF | C9 | C10 | 109.0° | 111.9° |
C9 | CAF | HAF1 | 109.5° | 108.9° |
C9 | CAF | HAF2 | 109.6° | 108.9° |
CAF | C9 | H91C | 109.6° | 109.0° |
CAF | C9 | H92C | 109.6° | 109.0° |
CAI | CAG | HAG1 | 109.9° | 108.9° |
CAI | CAG | HAG2 | 109.9° | 108.8° |
CAG | CAI | HAI1 | 108.7° | 108.9° |
CAG | CAI | HAI2 | 108.7° | 108.8° |
C9 | C10 | H101 | 108.3° | 109.6° |
C9 | C10 | H102 | 108.3° | 109.6° |
C10 | C9 | H91C | 109.6° | 109.0° |
C10 | C9 | H92C | 109.6° | 109.0° |
HAF1 | CAF | HAF2 | 109.5° | 108.9° |
HAG1 | CAG | HAG2 | 109.5° | 108.7° |
HAI1 | CAI | HAI2 | 109.5° | 108.7° |
H101 | C10 | H102 | 109.5° | 109.7° |
H91C | C9 | H92C | 109.5° | 108.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
SAM | NJ | CAO | NK | 1.3° | 0.0° |
NJ | SAM | CAP | NK | 1.4° | 0.0° |
NJ | SAM | CAP | NQ | 179.5° | 180.0° |
SAM | NJ | CAO | CAN | 177.2° | 180.0° |
NJ | CAO | NK | CAN | 178.4° | 180.0° |
NJ | CAO | NK | CAP | 2.3° | 0.1° |
NJ | CAO | CAN | CAD | 174.2° | 180.0° |
NJ | CAO | CAN | CAE | 2.8° | 0.0° |
CAO | NJ | SAM | CAP | 0.1° | 0.0° |
CAO | NK | CAP | NQ | 179.8° | 180.0° |
NK | CAO | CAN | CAD | 4.2° | 0.0° |
NK | CAO | CAN | CAE | 178.8° | 180.0° |
CAO | NK | CAP | SAM | 2.2° | 0.0° |
NK | CAP | NQ | CAI | 9.0° | 56.1° |
NK | CAP | NQ | SAM | 177.8° | 179.9° |
NK | CAP | NQ | C10 | 160.9° | 175.7° |
CAP | NK | CAO | CAN | 176.1° | 179.9° |
CAF | NL | CAG | HL | 120.9° | 123.2° |
NL | CAF | C9 | HAF1 | 120.0° | 120.7° |
NL | CAF | C9 | HAF2 | 119.9° | 120.6° |
CAF | NL | CAG | CAI | 8.0° | 93.9° |
NL | CAF | C9 | C10 | 45.6° | 60.9° |
NL | CAF | HAF1 | HAF2 | 120.1° | 118.7° |
CAF | NL | CAG | HAG1 | 111.7° | 145.3° |
CAF | NL | CAG | HAG2 | 127.7° | 26.9° |
NL | CAF | C9 | H91C | 74.3° | 178.5° |
NL | CAF | C9 | H92C | 165.6° | 59.7° |
NL | CAG | CAI | NQ | 67.5° | 41.6° |
CAG | NL | CAF | C9 | 89.9° | 80.3° |
NL | CAG | CAI | HAG1 | 119.8° | 120.8° |
NL | CAG | CAI | HAG2 | 119.7° | 120.8° |
CAG | NL | CAF | HAF1 | 150.1° | 40.4° |
CAG | NL | CAF | HAF2 | 30.0° | 159.1° |
NL | CAG | HAG1 | HAG2 | 120.8° | 118.4° |
NL | CAG | CAI | HAI1 | 172.0° | 162.5° |
NL | CAG | CAI | HAI2 | 52.9° | 79.2° |
CAI | NQ | CAP | C10 | 151.9° | 128.2° |
NQ | CAI | CAG | HAI1 | 120.4° | 120.9° |
NQ | CAI | CAG | HAI2 | 120.5° | 120.8° |
CAI | NQ | CAP | SAM | 173.3° | 124.0° |
CAI | NQ | C10 | C9 | 55.6° | 93.4° |
NQ | CAI | CAG | HAG1 | 172.7° | 162.4° |
NQ | CAI | CAG | HAG2 | 52.2° | 79.2° |
NQ | CAI | HAI1 | HAI2 | 118.6° | 118.4° |
CAI | NQ | C10 | H101 | 176.3° | 146.8° |
CAI | NQ | C10 | H102 | 65.1° | 26.3° |
CAP | NQ | CAI | CAG | 115.7° | 168.4° |
CAP | NQ | C10 | C9 | 153.5° | 140.2° |
CAP | NQ | CAI | HAI1 | 4.7° | 47.5° |
CAP | NQ | CAI | HAI2 | 123.8° | 70.8° |
CAP | NQ | C10 | H101 | 32.8° | 20.4° |
CAP | NQ | C10 | H102 | 85.8° | 100.1° |
NQ | C10 | C9 | CAF | 45.1° | 78.6° |
C10 | NQ | CAI | CAG | 34.7° | 41.9° |
C10 | NQ | CAP | SAM | 21.3° | 4.2° |
NQ | C10 | C9 | H101 | 120.7° | 119.7° |
NQ | C10 | C9 | H102 | 120.7° | 119.8° |
C10 | NQ | CAI | HAI1 | 155.1° | 79.0° |
C10 | NQ | CAI | HAI2 | 85.8° | 162.7° |
NQ | C10 | H101 | H102 | 117.9° | 120.4° |
NQ | C10 | C9 | H91C | 165.1° | 160.8° |
NQ | C10 | C9 | H92C | 74.8° | 42.0° |
CAB | CAA | CAC | HAA | 180.0° | 179.8° |
CAA | CAB | CAD | HAB | 180.0° | 180.0° |
CAB | CAA | CAC | CAE | 0.5° | 0.1° |
CAA | CAB | CAD | CAN | 1.7° | 0.0° |
CAB | CAA | CAC | HAC | 179.5° | 180.0° |
CAA | CAB | CAD | HAD | 178.3° | 180.0° |
CAC | CAA | CAB | CAD | 0.2° | 0.0° |
CAA | CAC | CAE | HAC | 180.0° | 180.0° |
CAA | CAC | CAE | CAN | 2.0° | 0.0° |
CAC | CAA | CAB | HAB | 179.8° | 180.0° |
CAA | CAC | CAE | HAE | 177.9° | 180.0° |
CAB | CAD | CAN | HAD | 180.0° | 180.0° |
CAB | CAD | CAN | CAE | 3.5° | 0.0° |
CAB | CAD | CAN | CAO | 179.6° | 179.9° |
CAD | CAB | CAA | HAA | 179.8° | 179.7° |
CAC | CAE | CAN | CAD | 3.5° | 0.0° |
CAC | CAE | CAN | HAE | 180.0° | 179.9° |
CAC | CAE | CAN | CAO | 179.6° | 179.9° |
CAE | CAC | CAA | HAA | 179.5° | 179.7° |
CAD | CAN | CAE | CAO | 176.9° | 179.9° |
CAN | CAD | CAB | HAB | 178.3° | 180.0° |
CAD | CAN | CAE | HAE | 176.5° | 179.9° |
CAN | CAE | CAC | HAC | 178.0° | 180.0° |
CAE | CAN | CAD | HAD | 176.5° | 180.0° |
CAF | C9 | C10 | H91C | 119.9° | 120.6° |
CAF | C9 | C10 | H92C | 119.9° | 120.6° |
C9 | CAF | NL | HL | 149.1° | 42.9° |
C9 | CAF | HAF1 | HAF2 | 120.1° | 118.7° |
CAF | C9 | C10 | H101 | 165.8° | 161.6° |
CAF | C9 | C10 | H102 | 75.6° | 41.1° |
CAF | C9 | H91C | H92C | 120.2° | 118.8° |
CAI | CAG | NL | HL | 128.9° | 29.3° |
CAI | CAG | HAG1 | HAG2 | 120.7° | 118.5° |
CAG | CAI | HAI1 | HAI2 | 118.6° | 118.3° |
CAO | CAN | CAD | HAD | 0.5° | 0.1° |
CAO | CAN | CAE | HAE | 0.4° | 0.0° |
C10 | C9 | CAF | HAF1 | 165.6° | 59.8° |
C10 | C9 | CAF | HAF2 | 74.3° | 178.5° |
C9 | C10 | H101 | H102 | 117.9° | 120.4° |
C10 | C9 | H91C | H92C | 120.2° | 118.8° |
HL | NL | CAF | HAF1 | 29.2° | 163.6° |
HL | NL | CAF | HAF2 | 90.9° | 77.7° |
HL | NL | CAG | HAG1 | 9.2° | 91.5° |
HL | NL | CAG | HAG2 | 111.4° | 150.1° |
HAF1 | CAF | C9 | H91C | 45.7° | 60.8° |
HAF1 | CAF | C9 | H92C | 74.5° | 179.6° |
HAF2 | CAF | C9 | H91C | 165.8° | 57.8° |
HAF2 | CAF | C9 | H92C | 45.7° | 60.9° |
HAG1 | CAG | CAI | HAI1 | 52.3° | 76.7° |
HAG1 | CAG | CAI | HAI2 | 66.8° | 41.5° |
HAG2 | CAG | CAI | HAI1 | 68.2° | 41.7° |
HAG2 | CAG | CAI | HAI2 | 172.6° | 159.9° |
H101 | C10 | C9 | H91C | 74.2° | 41.0° |
H101 | C10 | C9 | H92C | 45.9° | 77.7° |
H102 | C10 | C9 | H91C | 44.4° | 79.5° |
H102 | C10 | C9 | H92C | 164.5° | 161.8° |
HAA | CAA | CAB | HAB | 0.2° | 0.3° |
HAA | CAA | CAC | HAC | 0.5° | 0.2° |
HAB | CAB | CAD | HAD | 1.7° | 0.0° |
HAC | CAC | CAE | HAE | 2.1° | 0.1° |