2L2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAD | CAC | doub | 1.38Å | 1.41Å | Aromatic |
CAD | CAM | sing | 1.39Å | 1.40Å | Aromatic |
CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
NAB | CAM | sing | 1.40Å | 1.37Å | |
CAM | CAQ | doub | 1.39Å | 1.42Å | Aromatic |
CAE | CAO | doub | 1.39Å | 1.41Å | Aromatic |
CAQ | CAO | sing | 1.38Å | 1.43Å | Aromatic |
CAQ | CAJ | sing | 1.51Å | 1.46Å | |
CAO | CAG | sing | 1.51Å | 1.42Å | |
CAJ | NAR | sing | 1.47Å | 1.49Å | |
CAG | CAH | sing | 1.53Å | 1.54Å | |
CAH | NAR | sing | 1.47Å | 1.48Å | |
NAR | CAI | sing | 1.47Å | 1.49Å | |
CAI | CAP | sing | 1.51Å | 1.52Å | |
CAA | CAN | sing | 1.51Å | 1.54Å | |
CAP | CAN | doub | 1.35Å | 1.34Å | Aromatic |
CAP | NAL | sing | 1.37Å | 1.32Å | Aromatic |
CAN | NAK | sing | 1.34Å | 1.34Å | Aromatic |
NAL | CAF | sing | 1.35Å | 1.35Å | Aromatic |
NAK | CAF | doub | 1.30Å | 1.34Å | Aromatic |
CAH | H1 | sing | 1.09Å | 1.10Å | |
CAH | H2 | sing | 1.09Å | 1.10Å | |
CAG | H3 | sing | 1.09Å | 1.10Å | |
CAG | H4 | sing | 1.09Å | 1.10Å | |
CAE | H5 | sing | 1.08Å | 1.08Å | |
CAC | H6 | sing | 1.08Å | 1.08Å | |
CAD | H7 | sing | 1.08Å | 1.08Å | |
NAB | H8 | sing | 0.97Å | 1.00Å | |
NAB | H9 | sing | 0.97Å | 1.00Å | |
CAJ | H10 | sing | 1.09Å | 1.10Å | |
CAJ | H11 | sing | 1.09Å | 1.10Å | |
CAI | H13 | sing | 1.09Å | 1.10Å | |
CAI | H14 | sing | 1.09Å | 1.10Å | |
NAL | H15 | sing | 0.97Å | 1.00Å | |
CAF | H16 | sing | 1.08Å | 1.08Å | |
CAA | H18 | sing | 1.09Å | 1.10Å | |
CAA | H19 | sing | 1.09Å | 1.10Å | |
CAA | H20 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAC | CAD | CAM | 119.5° | 119.8° |
CAD | CAC | CAE | 119.2° | 119.9° |
CAD | CAC | H6 | 120.4° | 120.0° |
CAC | CAD | H7 | 120.2° | 120.1° |
CAD | CAM | NAB | 119.5° | 119.9° |
CAD | CAM | CAQ | 122.2° | 120.2° |
CAM | CAD | H7 | 120.2° | 120.1° |
CAC | CAE | CAO | 121.5° | 120.5° |
CAC | CAE | H5 | 119.3° | 119.8° |
CAE | CAC | H6 | 120.4° | 120.0° |
NAB | CAM | CAQ | 118.3° | 119.9° |
CAM | NAB | H8 | 109.5° | 120.0° |
CAM | NAB | H9 | 109.5° | 120.0° |
CAM | CAQ | CAO | 117.9° | 119.7° |
CAM | CAQ | CAJ | 120.7° | 118.4° |
CAE | CAO | CAQ | 119.7° | 119.9° |
CAE | CAO | CAG | 117.9° | 118.4° |
CAO | CAE | H5 | 119.3° | 119.8° |
CAO | CAQ | CAJ | 121.5° | 121.9° |
CAQ | CAO | CAG | 122.5° | 121.7° |
CAQ | CAJ | NAR | 112.7° | 110.5° |
CAQ | CAJ | H10 | 108.6° | 109.3° |
CAQ | CAJ | H11 | 108.6° | 109.3° |
CAO | CAG | CAH | 111.3° | 109.9° |
CAO | CAG | H3 | 109.0° | 109.4° |
CAO | CAG | H4 | 109.0° | 109.3° |
CAJ | NAR | CAH | 110.2° | 110.3° |
CAJ | NAR | CAI | 111.4° | 111.0° |
NAR | CAJ | H10 | 108.7° | 109.2° |
NAR | CAJ | H11 | 108.7° | 109.3° |
CAG | CAH | NAR | 109.4° | 108.5° |
CAG | CAH | H1 | 109.5° | 109.7° |
CAG | CAH | H2 | 109.5° | 109.8° |
CAH | CAG | H3 | 109.0° | 109.4° |
CAH | CAG | H4 | 109.0° | 109.4° |
CAH | NAR | CAI | 113.2° | 111.0° |
NAR | CAH | H1 | 109.5° | 109.6° |
NAR | CAH | H2 | 109.5° | 109.6° |
NAR | CAI | CAP | 109.9° | 109.5° |
NAR | CAI | H13 | 109.4° | 109.4° |
NAR | CAI | H14 | 109.4° | 109.5° |
CAI | CAP | CAN | 127.7° | 126.6° |
CAI | CAP | NAL | 122.8° | 126.6° |
CAP | CAI | H13 | 109.4° | 109.5° |
CAP | CAI | H14 | 109.4° | 109.5° |
CAA | CAN | CAP | 127.3° | 126.0° |
CAA | CAN | NAK | 125.0° | 126.0° |
CAN | CAA | H18 | 109.5° | 109.4° |
CAN | CAA | H19 | 109.5° | 109.5° |
CAN | CAA | H20 | 109.5° | 109.5° |
CAN | CAP | NAL | 109.4° | 106.8° |
CAP | CAN | NAK | 107.7° | 108.0° |
CAP | NAL | CAF | 106.6° | 107.2° |
CAP | NAL | H15 | 126.7° | 126.4° |
CAN | NAK | CAF | 107.2° | 109.2° |
NAL | CAF | NAK | 109.1° | 108.7° |
CAF | NAL | H15 | 126.7° | 126.3° |
NAL | CAF | H16 | 125.4° | 125.7° |
NAK | CAF | H16 | 125.4° | 125.6° |
H1 | CAH | H2 | 109.5° | 109.6° |
H3 | CAG | H4 | 109.5° | 109.4° |
H8 | NAB | H9 | 109.5° | 120.0° |
H10 | CAJ | H11 | 109.5° | 109.3° |
H13 | CAI | H14 | 109.5° | 109.5° |
H18 | CAA | H19 | 109.5° | 109.5° |
H18 | CAA | H20 | 109.5° | 109.5° |
H19 | CAA | H20 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAC | CAD | CAM | H7 | 180.0° | 180.0° |
CAD | CAC | CAE | H6 | 180.0° | 179.9° |
CAC | CAD | CAM | NAB | 179.0° | 180.0° |
CAC | CAD | CAM | CAQ | 0.2° | 0.0° |
CAD | CAC | CAE | CAO | 1.1° | 0.1° |
CAD | CAC | CAE | H5 | 178.9° | 179.9° |
CAM | CAD | CAC | CAE | 0.7° | 0.2° |
CAD | CAM | NAB | CAQ | 179.3° | 180.0° |
CAD | CAM | CAQ | CAO | 0.1° | 0.2° |
CAD | CAM | CAQ | CAJ | 180.0° | 179.5° |
CAM | CAD | CAC | H6 | 179.3° | 179.9° |
CAD | CAM | NAB | H8 | 180.0° | 0.0° |
CAD | CAM | NAB | H9 | 60.0° | 180.0° |
CAC | CAE | CAO | H5 | 180.0° | 180.0° |
CAC | CAE | CAO | CAQ | 1.0° | 0.1° |
CAC | CAE | CAO | CAG | 179.3° | 179.8° |
CAE | CAC | CAD | H7 | 179.3° | 179.9° |
NAB | CAM | CAQ | CAO | 179.2° | 179.8° |
NAB | CAM | CAQ | CAJ | 0.7° | 0.5° |
NAB | CAM | CAD | H7 | 1.0° | 0.0° |
CAM | NAB | H8 | H9 | 120.0° | 180.0° |
CAM | CAQ | CAO | CAE | 0.4° | 0.3° |
CAM | CAQ | CAO | CAJ | 179.9° | 179.7° |
CAM | CAQ | CAO | CAG | 179.9° | 179.7° |
CAM | CAQ | CAJ | NAR | 165.6° | 162.7° |
CAQ | CAM | CAD | H7 | 179.8° | 180.0° |
CAQ | CAM | NAB | H8 | 0.7° | 180.0° |
CAQ | CAM | NAB | H9 | 120.8° | 0.0° |
CAM | CAQ | CAJ | H10 | 45.1° | 42.5° |
CAM | CAQ | CAJ | H11 | 73.9° | 77.1° |
CAE | CAO | CAQ | CAG | 179.7° | 179.9° |
CAE | CAO | CAQ | CAJ | 179.7° | 179.4° |
CAE | CAO | CAG | CAH | 162.6° | 163.0° |
CAE | CAO | CAG | H3 | 42.3° | 76.9° |
CAE | CAO | CAG | H4 | 77.1° | 42.9° |
CAO | CAE | CAC | H6 | 178.9° | 180.0° |
CAO | CAQ | CAJ | NAR | 14.5° | 17.6° |
CAQ | CAO | CAG | CAH | 17.7° | 17.1° |
CAQ | CAO | CAG | H3 | 138.0° | 103.1° |
CAQ | CAO | CAG | H4 | 102.6° | 137.1° |
CAQ | CAO | CAE | H5 | 179.0° | 179.9° |
CAO | CAQ | CAJ | H10 | 135.0° | 137.8° |
CAO | CAQ | CAJ | H11 | 106.0° | 102.6° |
CAJ | CAQ | CAO | CAG | 0.0° | 0.6° |
CAQ | CAJ | NAR | H10 | 120.5° | 120.2° |
CAQ | CAJ | NAR | H11 | 120.5° | 120.3° |
CAQ | CAJ | NAR | CAH | 47.3° | 52.5° |
CAQ | CAJ | NAR | CAI | 173.8° | 175.9° |
CAQ | CAJ | H10 | H11 | 118.5° | 119.6° |
CAO | CAG | CAH | H3 | 120.3° | 120.1° |
CAO | CAG | CAH | H4 | 120.3° | 120.0° |
CAO | CAG | CAH | NAR | 49.9° | 50.4° |
CAO | CAG | CAH | H1 | 70.1° | 69.2° |
CAO | CAG | CAH | H2 | 169.9° | 170.2° |
CAO | CAG | H3 | H4 | 119.1° | 119.7° |
CAG | CAO | CAE | H5 | 0.7° | 0.2° |
CAJ | NAR | CAH | CAG | 65.9° | 71.2° |
CAJ | NAR | CAH | CAI | 125.5° | 123.4° |
CAJ | NAR | CAI | CAP | 173.6° | 171.0° |
CAJ | NAR | CAH | H1 | 54.0° | 48.5° |
CAJ | NAR | CAH | H2 | 174.1° | 168.8° |
NAR | CAJ | H10 | H11 | 118.5° | 119.5° |
CAJ | NAR | CAI | H13 | 53.6° | 51.0° |
CAJ | NAR | CAI | H14 | 66.3° | 69.0° |
CAG | CAH | NAR | H1 | 120.0° | 119.7° |
CAG | CAH | NAR | H2 | 120.0° | 119.9° |
CAG | CAH | NAR | CAI | 168.6° | 165.4° |
CAG | CAH | H1 | H2 | 120.1° | 120.7° |
CAH | CAG | H3 | H4 | 119.2° | 119.8° |
CAH | NAR | CAI | CAP | 61.6° | 66.1° |
NAR | CAH | H1 | H2 | 120.1° | 120.4° |
NAR | CAH | CAG | H3 | 170.2° | 69.7° |
NAR | CAH | CAG | H4 | 70.4° | 170.5° |
CAH | NAR | CAJ | H10 | 167.7° | 172.8° |
CAH | NAR | CAJ | H11 | 73.2° | 67.8° |
CAH | NAR | CAI | H13 | 178.4° | 174.0° |
CAH | NAR | CAI | H14 | 58.5° | 54.0° |
NAR | CAI | CAP | H13 | 120.1° | 119.9° |
NAR | CAI | CAP | H14 | 120.0° | 120.0° |
NAR | CAI | CAP | CAN | 107.7° | 79.9° |
NAR | CAI | CAP | NAL | 70.7° | 99.6° |
CAI | NAR | CAH | H1 | 71.5° | 74.9° |
CAI | NAR | CAH | H2 | 48.6° | 45.4° |
CAI | NAR | CAJ | H10 | 65.8° | 63.9° |
CAI | NAR | CAJ | H11 | 53.3° | 55.6° |
NAR | CAI | H13 | H14 | 119.8° | 120.0° |
CAI | CAP | CAN | CAA | 0.3° | 0.1° |
CAI | CAP | CAN | NAL | 178.6° | 179.6° |
CAI | CAP | CAN | NAK | 178.1° | 179.9° |
CAI | CAP | NAL | CAF | 178.3° | 180.0° |
CAP | CAI | H13 | H14 | 119.8° | 120.0° |
CAI | CAP | NAL | H15 | 1.7° | 0.2° |
CAA | CAN | CAP | NAK | 178.4° | 179.9° |
CAA | CAN | CAP | NAL | 178.9° | 179.7° |
CAA | CAN | NAK | CAF | 178.8° | 179.7° |
CAN | CAA | H18 | H19 | 120.0° | 120.0° |
CAN | CAA | H18 | H20 | 120.0° | 120.0° |
CAN | CAA | H19 | H20 | 120.0° | 120.0° |
CAN | CAP | NAL | CAF | 0.4° | 0.3° |
CAP | CAN | NAK | CAF | 0.4° | 0.4° |
CAN | CAP | CAI | H13 | 132.2° | 40.0° |
CAN | CAP | CAI | H14 | 12.3° | 160.0° |
CAN | CAP | NAL | H15 | 179.6° | 179.8° |
CAP | CAN | CAA | H18 | 178.2° | 90.0° |
CAP | CAN | CAA | H19 | 61.8° | 150.0° |
CAP | CAN | CAA | H20 | 58.1° | 30.0° |
NAL | CAP | CAN | NAK | 0.5° | 0.5° |
CAP | NAL | CAF | H15 | 180.0° | 179.9° |
CAP | NAL | CAF | NAK | 0.1° | 0.1° |
NAL | CAP | CAI | H13 | 49.4° | 140.4° |
NAL | CAP | CAI | H14 | 169.3° | 20.4° |
CAP | NAL | CAF | H16 | 179.9° | 179.9° |
CAN | NAK | CAF | NAL | 0.1° | 0.2° |
CAN | NAK | CAF | H16 | 179.8° | 179.8° |
NAK | CAN | CAA | H18 | 0.0° | 89.9° |
NAK | CAN | CAA | H19 | 120.0° | 30.1° |
NAK | CAN | CAA | H20 | 120.0° | 150.2° |
NAL | CAF | NAK | H16 | 180.0° | 180.0° |
NAK | CAF | NAL | H15 | 179.8° | 179.9° |
H1 | CAH | CAG | H3 | 50.2° | 170.6° |
H1 | CAH | CAG | H4 | 169.7° | 50.8° |
H2 | CAH | CAG | H3 | 69.8° | 50.1° |
H2 | CAH | CAG | H4 | 49.6° | 69.7° |
H5 | CAE | CAC | H6 | 1.1° | 0.0° |
H6 | CAC | CAD | H7 | 0.7° | 0.1° |
H15 | NAL | CAF | H16 | 0.2° | 0.1° |
H18 | CAA | H19 | H20 | 120.0° | 120.0° |