3GX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAP | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
CAP | CAO | sing | 1.38Å | 1.38Å | Aromatic |
CAQ | CAR | sing | 1.38Å | 1.41Å | Aromatic |
CAO | CAN | doub | 1.38Å | 1.41Å | Aromatic |
CAR | CAM | doub | 1.40Å | 1.41Å | Aromatic |
CAN | CAM | sing | 1.40Å | 1.41Å | Aromatic |
CAM | CAI | sing | 1.48Å | 1.43Å | |
CAI | CAH | doub | 1.36Å | 1.39Å | |
CAI | NAJ | sing | 1.37Å | 1.39Å | |
CAH | CAG | sing | 1.41Å | 1.40Å | |
NAJ | CAK | sing | 1.34Å | 1.38Å | |
CAA | NAB | sing | 1.47Å | 1.48Å | |
CAG | NAB | sing | 1.38Å | 1.35Å | |
CAG | CAF | doub | 1.38Å | 1.39Å | |
CAK | CAF | sing | 1.40Å | 1.42Å | |
CAK | OAL | doub | 1.22Å | 1.23Å | |
NAB | CAC | sing | 1.47Å | 1.51Å | |
CAF | CAE | sing | 1.51Å | 1.43Å | |
CAC | CAD | sing | 1.53Å | 1.55Å | |
CAE | CAD | sing | 1.53Å | 1.55Å | |
CAH | H1 | sing | 1.08Å | 1.08Å | |
CAA | H3 | sing | 1.09Å | 1.10Å | |
CAA | H4 | sing | 1.09Å | 1.10Å | |
CAA | H5 | sing | 1.09Å | 1.10Å | |
CAC | H6 | sing | 1.09Å | 1.10Å | |
CAC | H7 | sing | 1.09Å | 1.10Å | |
CAD | H8 | sing | 1.09Å | 1.10Å | |
CAD | H9 | sing | 1.09Å | 1.10Å | |
CAE | H10 | sing | 1.09Å | 1.10Å | |
CAE | H11 | sing | 1.09Å | 1.10Å | |
CAN | H12 | sing | 1.08Å | 1.08Å | |
CAO | H13 | sing | 1.08Å | 1.08Å | |
CAP | H14 | sing | 1.08Å | 1.08Å | |
CAQ | H15 | sing | 1.08Å | 1.08Å | |
CAR | H16 | sing | 1.08Å | 1.08Å | |
NAJ | H2 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAQ | CAP | CAO | 119.2° | 120.4° |
CAP | CAQ | CAR | 121.2° | 120.1° |
CAQ | CAP | H14 | 120.4° | 119.8° |
CAP | CAQ | H15 | 119.4° | 119.9° |
CAP | CAO | CAN | 119.8° | 120.1° |
CAP | CAO | H13 | 120.1° | 119.9° |
CAO | CAP | H14 | 120.4° | 119.8° |
CAQ | CAR | CAM | 120.9° | 119.8° |
CAR | CAQ | H15 | 119.4° | 120.0° |
CAQ | CAR | H16 | 119.5° | 120.0° |
CAO | CAN | CAM | 122.8° | 119.9° |
CAO | CAN | H12 | 118.6° | 120.1° |
CAN | CAO | H13 | 120.1° | 120.0° |
CAR | CAM | CAN | 116.1° | 119.7° |
CAR | CAM | CAI | 124.1° | 120.1° |
CAM | CAR | H16 | 119.6° | 120.1° |
CAN | CAM | CAI | 119.7° | 120.2° |
CAM | CAN | H12 | 118.6° | 120.0° |
CAM | CAI | CAH | 122.8° | 119.8° |
CAM | CAI | NAJ | 120.6° | 119.8° |
CAH | CAI | NAJ | 116.5° | 120.5° |
CAI | CAH | CAG | 122.5° | 119.6° |
CAI | CAH | H1 | 118.8° | 120.2° |
CAI | NAJ | CAK | 122.5° | 121.1° |
CAI | NAJ | H2 | 118.8° | 119.5° |
CAH | CAG | NAB | 118.6° | 119.5° |
CAH | CAG | CAF | 120.3° | 119.4° |
CAG | CAH | H1 | 118.8° | 120.2° |
NAJ | CAK | CAF | 120.7° | 120.4° |
NAJ | CAK | OAL | 117.1° | 119.8° |
CAK | NAJ | H2 | 118.8° | 119.4° |
CAA | NAB | CAG | 119.7° | 120.5° |
CAA | NAB | CAC | 118.8° | 120.5° |
NAB | CAA | H3 | 109.5° | 109.5° |
NAB | CAA | H4 | 109.5° | 109.5° |
NAB | CAA | H5 | 109.5° | 109.5° |
NAB | CAG | CAF | 121.1° | 121.1° |
CAG | NAB | CAC | 120.3° | 119.0° |
CAG | CAF | CAK | 117.5° | 119.1° |
CAG | CAF | CAE | 122.9° | 121.6° |
CAF | CAK | OAL | 122.2° | 119.8° |
CAK | CAF | CAE | 119.5° | 119.3° |
NAB | CAC | CAD | 108.8° | 107.8° |
NAB | CAC | H6 | 109.7° | 109.8° |
NAB | CAC | H7 | 109.7° | 109.8° |
CAF | CAE | CAD | 112.0° | 110.4° |
CAF | CAE | H10 | 108.9° | 109.3° |
CAF | CAE | H11 | 108.8° | 109.1° |
CAC | CAD | CAE | 107.9° | 108.8° |
CAD | CAC | H6 | 109.6° | 109.7° |
CAD | CAC | H7 | 109.6° | 109.8° |
CAC | CAD | H8 | 109.8° | 109.6° |
CAC | CAD | H9 | 109.9° | 109.6° |
CAE | CAD | H8 | 109.9° | 109.6° |
CAE | CAD | H9 | 109.8° | 109.7° |
CAD | CAE | H10 | 108.8° | 109.3° |
CAD | CAE | H11 | 108.8° | 109.3° |
H3 | CAA | H4 | 109.5° | 109.5° |
H3 | CAA | H5 | 109.5° | 109.5° |
H4 | CAA | H5 | 109.5° | 109.4° |
H6 | CAC | H7 | 109.5° | 109.8° |
H8 | CAD | H9 | 109.5° | 109.6° |
H10 | CAE | H11 | 109.5° | 109.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAQ | CAP | CAO | H14 | 180.0° | 179.8° |
CAP | CAQ | CAR | H15 | 180.0° | 179.8° |
CAQ | CAP | CAO | CAN | 1.0° | 0.0° |
CAP | CAQ | CAR | CAM | 0.7° | 0.5° |
CAQ | CAP | CAO | H13 | 179.0° | 180.0° |
CAP | CAQ | CAR | H16 | 179.3° | 180.0° |
CAO | CAP | CAQ | CAR | 0.1° | 0.2° |
CAP | CAO | CAN | H13 | 180.0° | 180.0° |
CAP | CAO | CAN | CAM | 2.6° | 0.0° |
CAP | CAO | CAN | H12 | 177.4° | 179.9° |
CAO | CAP | CAQ | H15 | 179.8° | 180.0° |
CAQ | CAR | CAM | H16 | 180.0° | 179.5° |
CAQ | CAR | CAM | CAN | 2.0° | 0.5° |
CAQ | CAR | CAM | CAI | 178.8° | 179.8° |
CAR | CAQ | CAP | H14 | 179.9° | 180.0° |
CAO | CAN | CAM | CAR | 3.0° | 0.3° |
CAO | CAN | CAM | H12 | 180.0° | 179.9° |
CAO | CAN | CAM | CAI | 179.9° | 180.0° |
CAN | CAO | CAP | H14 | 179.0° | 179.7° |
CAR | CAM | CAN | CAI | 176.9° | 179.7° |
CAR | CAM | CAI | CAH | 19.8° | 0.4° |
CAR | CAM | CAI | NAJ | 164.1° | 179.7° |
CAR | CAM | CAN | H12 | 177.0° | 179.8° |
CAM | CAR | CAQ | H15 | 179.3° | 179.7° |
CAN | CAM | CAI | CAH | 156.9° | 180.0° |
CAN | CAM | CAI | NAJ | 19.3° | 0.6° |
CAM | CAN | CAO | H13 | 177.4° | 180.0° |
CAN | CAM | CAR | H16 | 178.0° | 180.0° |
CAM | CAI | CAH | NAJ | 176.3° | 179.4° |
CAM | CAI | CAH | CAG | 176.1° | 180.0° |
CAM | CAI | NAJ | CAK | 177.2° | 179.9° |
CAM | CAI | CAH | H1 | 3.9° | 0.4° |
CAI | CAM | CAN | H12 | 0.1° | 0.1° |
CAI | CAM | CAR | H16 | 1.2° | 0.3° |
CAM | CAI | NAJ | H2 | 2.8° | 0.2° |
CAI | CAH | CAG | H1 | 180.0° | 179.6° |
CAH | CAI | NAJ | CAK | 0.8° | 0.8° |
CAI | CAH | CAG | NAB | 177.7° | 179.9° |
CAI | CAH | CAG | CAF | 0.3° | 0.1° |
CAH | CAI | NAJ | H2 | 179.2° | 179.5° |
NAJ | CAI | CAH | CAG | 0.2° | 0.6° |
CAI | NAJ | CAK | H2 | 180.0° | 179.7° |
CAI | NAJ | CAK | CAF | 2.3° | 0.4° |
CAI | NAJ | CAK | OAL | 176.3° | 179.6° |
NAJ | CAI | CAH | H1 | 179.8° | 179.8° |
CAH | CAG | NAB | CAA | 3.3° | 13.5° |
CAH | CAG | NAB | CAF | 178.0° | 179.8° |
CAH | CAG | CAF | CAK | 1.8° | 0.2° |
CAH | CAG | NAB | CAC | 170.9° | 166.5° |
CAH | CAG | CAF | CAE | 178.4° | 179.7° |
NAJ | CAK | CAF | CAG | 2.7° | 0.1° |
NAJ | CAK | CAF | OAL | 178.5° | 180.0° |
NAJ | CAK | CAF | CAE | 179.5° | 179.9° |
CAA | NAB | CAG | CAC | 167.5° | 180.0° |
CAA | NAB | CAG | CAF | 174.6° | 166.4° |
CAA | NAB | CAC | CAD | 155.6° | 135.3° |
NAB | CAA | H3 | H4 | 120.0° | 120.0° |
NAB | CAA | H3 | H5 | 120.0° | 120.0° |
NAB | CAA | H4 | H5 | 120.0° | 120.0° |
CAA | NAB | CAC | H6 | 35.7° | 15.8° |
CAA | NAB | CAC | H7 | 84.5° | 105.1° |
NAB | CAG | CAF | CAK | 176.2° | 179.6° |
NAB | CAG | CAF | CAE | 0.5° | 0.4° |
CAG | NAB | CAC | CAD | 36.8° | 44.7° |
NAB | CAG | CAH | H1 | 2.3° | 0.4° |
CAG | NAB | CAA | H3 | 180.0° | 90.0° |
CAG | NAB | CAA | H4 | 60.0° | 149.9° |
CAG | NAB | CAA | H5 | 60.0° | 30.0° |
CAG | NAB | CAC | H6 | 156.7° | 164.3° |
CAG | NAB | CAC | H7 | 83.1° | 74.8° |
CAG | CAF | CAK | CAE | 176.8° | 180.0° |
CAG | CAF | CAK | OAL | 175.8° | 179.9° |
CAF | CAG | NAB | CAC | 7.1° | 13.7° |
CAG | CAF | CAE | CAD | 23.0° | 20.3° |
CAF | CAG | CAH | H1 | 179.7° | 179.7° |
CAG | CAF | CAE | H10 | 97.3° | 140.6° |
CAG | CAF | CAE | H11 | 143.4° | 99.8° |
CAK | CAF | CAE | CAD | 160.4° | 159.7° |
CAK | CAF | CAE | H10 | 79.3° | 39.4° |
CAK | CAF | CAE | H11 | 40.0° | 80.2° |
CAF | CAK | NAJ | H2 | 177.7° | 179.9° |
OAL | CAK | CAF | CAE | 1.0° | 0.2° |
OAL | CAK | NAJ | H2 | 3.7° | 0.1° |
NAB | CAC | CAD | H6 | 119.9° | 119.6° |
NAB | CAC | CAD | H7 | 119.9° | 119.6° |
NAB | CAC | CAD | CAE | 56.6° | 62.8° |
CAC | NAB | CAA | H3 | 12.3° | 90.0° |
CAC | NAB | CAA | H4 | 132.3° | 30.1° |
CAC | NAB | CAA | H5 | 107.7° | 150.0° |
NAB | CAC | H6 | H7 | 120.3° | 120.9° |
NAB | CAC | CAD | H8 | 63.1° | 56.9° |
NAB | CAC | CAD | H9 | 176.4° | 177.2° |
CAF | CAE | CAD | CAC | 51.0° | 50.8° |
CAF | CAE | CAD | H10 | 120.4° | 120.3° |
CAF | CAE | CAD | H11 | 120.4° | 120.0° |
CAF | CAE | CAD | H8 | 68.8° | 69.0° |
CAF | CAE | CAD | H9 | 170.7° | 170.7° |
CAF | CAE | H10 | H11 | 118.9° | 119.4° |
CAC | CAD | CAE | H8 | 119.7° | 119.8° |
CAC | CAD | CAE | H9 | 119.8° | 119.9° |
CAD | CAC | H6 | H7 | 120.3° | 120.7° |
CAC | CAD | H8 | H9 | 120.8° | 120.3° |
CAC | CAD | CAE | H10 | 69.4° | 171.1° |
CAC | CAD | CAE | H11 | 171.4° | 69.3° |
CAE | CAD | CAC | H6 | 176.6° | 177.6° |
CAE | CAD | CAC | H7 | 63.3° | 56.8° |
CAE | CAD | H8 | H9 | 120.7° | 120.4° |
CAD | CAE | H10 | H11 | 118.8° | 119.6° |
H3 | CAA | H4 | H5 | 120.0° | 120.0° |
H6 | CAC | CAD | H8 | 56.8° | 62.7° |
H6 | CAC | CAD | H9 | 63.7° | 57.6° |
H7 | CAC | CAD | H8 | 177.0° | 176.5° |
H7 | CAC | CAD | H9 | 56.5° | 63.2° |
H8 | CAD | CAE | H10 | 170.8° | 51.3° |
H8 | CAD | CAE | H11 | 51.6° | 171.0° |
H9 | CAD | CAE | H10 | 50.3° | 69.0° |
H9 | CAD | CAE | H11 | 68.9° | 50.7° |
H12 | CAN | CAO | H13 | 2.6° | 0.0° |
H13 | CAO | CAP | H14 | 1.0° | 0.2° |
H14 | CAP | CAQ | H15 | 0.1° | 0.2° |
H15 | CAQ | CAR | H16 | 0.7° | 0.2° |