XG1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAR | CAG | sing | 1.38Å | 1.35Å | |
CAG | NAI | doub | 1.31Å | 1.34Å | Aromatic |
CAG | CAH | sing | 1.46Å | 1.46Å | Aromatic |
NAI | CAA | sing | 1.35Å | 1.36Å | Aromatic |
CAQ | CAP | sing | 1.53Å | 1.52Å | |
CAH | NAK | doub | 1.31Å | 1.33Å | Aromatic |
CAH | CAJ | sing | 1.47Å | 1.46Å | Aromatic |
CAC | CAA | doub | 1.40Å | 1.39Å | Aromatic |
CAC | CAE | sing | 1.37Å | 1.39Å | Aromatic |
CAA | CAB | sing | 1.41Å | 1.39Å | Aromatic |
NAK | NAL | sing | 1.29Å | 1.41Å | Aromatic |
CAP | CAO | sing | 1.53Å | 1.53Å | |
CAE | CAF | doub | 1.39Å | 1.38Å | Aromatic |
CAJ | CAB | sing | 1.47Å | 1.39Å | Aromatic |
CAJ | CAM | doub | 1.37Å | 1.41Å | Aromatic |
CAB | CAD | doub | 1.39Å | 1.38Å | Aromatic |
NAL | CAN | sing | 1.46Å | 1.47Å | |
NAL | CAM | sing | 1.35Å | 1.33Å | Aromatic |
CAO | CAN | sing | 1.53Å | 1.52Å | |
CAF | CAD | sing | 1.38Å | 1.39Å | Aromatic |
NAR | H1 | sing | 0.97Å | 1.00Å | |
NAR | H2 | sing | 0.97Å | 1.00Å | |
CAC | H3 | sing | 1.08Å | 1.08Å | |
CAE | H4 | sing | 1.08Å | 1.08Å | |
CAF | H5 | sing | 1.08Å | 1.08Å | |
CAD | H6 | sing | 1.08Å | 1.08Å | |
CAM | H7 | sing | 1.08Å | 1.08Å | |
CAN | H8 | sing | 1.09Å | 1.10Å | |
CAN | H9 | sing | 1.09Å | 1.10Å | |
CAO | H10 | sing | 1.09Å | 1.10Å | |
CAO | H11 | sing | 1.09Å | 1.10Å | |
CAP | H12 | sing | 1.09Å | 1.10Å | |
CAP | H13 | sing | 1.09Å | 1.10Å | |
CAQ | H14 | sing | 1.09Å | 1.10Å | |
CAQ | H15 | sing | 1.09Å | 1.10Å | |
CAQ | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NAR | CAG | NAI | 124.3° | 119.7° |
NAR | CAG | CAH | 118.2° | 119.6° |
CAG | NAR | H1 | 109.5° | 120.0° |
CAG | NAR | H2 | 109.5° | 120.0° |
NAI | CAG | CAH | 117.5° | 120.7° |
CAG | NAI | CAA | 124.5° | 124.3° |
CAG | CAH | NAK | 135.8° | 136.6° |
CAG | CAH | CAJ | 117.6° | 117.6° |
NAI | CAA | CAC | 118.5° | 119.9° |
NAI | CAA | CAB | 121.4° | 121.4° |
CAQ | CAP | CAO | 114.0° | 109.4° |
CAQ | CAP | H12 | 108.3° | 109.4° |
CAQ | CAP | H13 | 108.3° | 109.4° |
CAP | CAQ | H14 | 109.5° | 109.5° |
CAP | CAQ | H15 | 109.5° | 109.5° |
CAP | CAQ | H16 | 109.5° | 109.5° |
NAK | CAH | CAJ | 106.6° | 105.8° |
CAH | NAK | NAL | 107.4° | 110.8° |
CAH | CAJ | CAB | 121.0° | 117.5° |
CAH | CAJ | CAM | 108.4° | 104.8° |
CAA | CAC | CAE | 120.7° | 120.2° |
CAC | CAA | CAB | 119.9° | 118.8° |
CAA | CAC | H3 | 119.7° | 119.9° |
CAC | CAE | CAF | 118.6° | 120.7° |
CAE | CAC | H3 | 119.6° | 120.0° |
CAC | CAE | H4 | 120.7° | 119.7° |
CAA | CAB | CAJ | 117.9° | 118.5° |
CAA | CAB | CAD | 119.8° | 120.1° |
NAK | NAL | CAN | 115.0° | 124.2° |
NAK | NAL | CAM | 112.7° | 111.8° |
CAP | CAO | CAN | 114.5° | 109.4° |
CAP | CAO | H10 | 108.2° | 109.5° |
CAP | CAO | H11 | 108.2° | 109.5° |
CAO | CAP | H12 | 108.3° | 109.5° |
CAO | CAP | H13 | 108.3° | 109.5° |
CAE | CAF | CAD | 121.4° | 120.3° |
CAF | CAE | H4 | 120.7° | 119.6° |
CAE | CAF | H5 | 119.3° | 119.9° |
CAB | CAJ | CAM | 130.5° | 137.7° |
CAJ | CAB | CAD | 122.3° | 121.4° |
CAJ | CAM | NAL | 104.8° | 106.8° |
CAJ | CAM | H7 | 127.6° | 126.6° |
CAB | CAD | CAF | 119.6° | 119.9° |
CAB | CAD | H6 | 120.2° | 120.1° |
CAN | NAL | CAM | 132.3° | 124.1° |
NAL | CAN | CAO | 106.9° | 109.5° |
NAL | CAN | H8 | 110.1° | 109.5° |
NAL | CAN | H9 | 110.1° | 109.5° |
NAL | CAM | H7 | 127.6° | 126.6° |
CAO | CAN | H8 | 110.1° | 109.5° |
CAO | CAN | H9 | 110.1° | 109.5° |
CAN | CAO | H10 | 108.2° | 109.5° |
CAN | CAO | H11 | 108.2° | 109.4° |
CAD | CAF | H5 | 119.3° | 119.8° |
CAF | CAD | H6 | 120.2° | 120.0° |
H1 | NAR | H2 | 109.4° | 120.0° |
H8 | CAN | H9 | 109.5° | 109.5° |
H10 | CAO | H11 | 109.5° | 109.5° |
H12 | CAP | H13 | 109.5° | 109.5° |
H14 | CAQ | H15 | 109.5° | 109.5° |
H14 | CAQ | H16 | 109.5° | 109.4° |
H15 | CAQ | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAR | CAG | NAI | CAH | 178.8° | 179.7° |
NAR | CAG | NAI | CAA | 176.8° | 180.0° |
NAR | CAG | CAH | NAK | 1.3° | 0.0° |
NAR | CAG | CAH | CAJ | 179.9° | 179.8° |
CAG | NAR | H1 | H2 | 120.0° | 179.7° |
NAI | CAG | CAH | NAK | 177.6° | 179.7° |
NAI | CAG | CAH | CAJ | 1.0° | 0.5° |
CAG | NAI | CAA | CAC | 179.4° | 180.0° |
CAG | NAI | CAA | CAB | 4.4° | 0.0° |
NAI | CAG | NAR | H1 | 0.0° | 0.0° |
NAI | CAG | NAR | H2 | 120.0° | 179.7° |
CAH | CAG | NAI | CAA | 2.0° | 0.3° |
CAG | CAH | NAK | CAJ | 178.7° | 179.8° |
CAG | CAH | NAK | NAL | 179.4° | 179.2° |
CAG | CAH | CAJ | CAB | 1.7° | 0.5° |
CAG | CAH | CAJ | CAM | 179.9° | 179.7° |
CAH | CAG | NAR | H1 | 178.8° | 179.7° |
CAH | CAG | NAR | H2 | 58.9° | 0.6° |
NAI | CAA | CAC | CAB | 175.1° | 180.0° |
NAI | CAA | CAC | CAE | 177.3° | 180.0° |
NAI | CAA | CAB | CAJ | 3.4° | 0.0° |
NAI | CAA | CAB | CAD | 177.7° | 180.0° |
NAI | CAA | CAC | H3 | 2.7° | 0.1° |
CAQ | CAP | CAO | H12 | 120.7° | 120.0° |
CAQ | CAP | CAO | H13 | 120.7° | 119.9° |
CAQ | CAP | CAO | CAN | 154.6° | NaN° |
CAQ | CAP | CAO | H10 | 33.9° | 60.0° |
CAQ | CAP | CAO | H11 | 84.6° | 60.0° |
CAQ | CAP | H12 | H13 | 118.0° | 119.9° |
CAP | CAQ | H14 | H15 | 120.0° | 120.0° |
CAP | CAQ | H14 | H16 | 120.0° | 120.0° |
CAP | CAQ | H15 | H16 | 120.0° | 120.0° |
NAK | CAH | CAJ | CAB | 177.2° | 179.7° |
NAK | CAH | CAJ | CAM | 1.2° | 0.2° |
CAH | NAK | NAL | CAN | 178.8° | 180.0° |
CAH | NAK | NAL | CAM | 2.1° | 0.7° |
CAH | CAJ | CAB | CAA | 0.4° | 0.3° |
CAJ | CAH | NAK | NAL | 1.9° | 0.5° |
CAH | CAJ | CAB | CAM | 178.0° | 179.8° |
CAH | CAJ | CAB | CAD | 179.3° | 179.7° |
CAH | CAJ | CAM | NAL | 0.1° | 0.2° |
CAH | CAJ | CAM | H7 | 179.9° | 179.7° |
CAA | CAC | CAE | H3 | 180.0° | 180.0° |
CAA | CAC | CAE | CAF | 0.4° | 0.1° |
CAC | CAA | CAB | CAJ | 178.3° | 180.0° |
CAC | CAA | CAB | CAD | 2.8° | 0.0° |
CAA | CAC | CAE | H4 | 179.6° | 180.0° |
CAE | CAC | CAA | CAB | 2.2° | 0.0° |
CAC | CAE | CAF | H4 | 180.0° | 180.0° |
CAC | CAE | CAF | CAD | 2.5° | 0.1° |
CAC | CAE | CAF | H5 | 177.5° | 180.0° |
CAA | CAB | CAJ | CAD | 178.9° | 180.0° |
CAA | CAB | CAJ | CAM | 177.6° | 180.0° |
CAA | CAB | CAD | CAF | 0.7° | 0.1° |
CAB | CAA | CAC | H3 | 177.8° | 180.0° |
CAA | CAB | CAD | H6 | 179.3° | 180.0° |
NAK | NAL | CAM | CAJ | 1.3° | 0.6° |
NAK | NAL | CAN | CAM | 178.8° | 179.2° |
NAK | NAL | CAN | CAO | 119.5° | 55.0° |
NAK | NAL | CAM | H7 | 178.7° | 179.4° |
NAK | NAL | CAN | H8 | 120.9° | 65.0° |
NAK | NAL | CAN | H9 | 0.1° | 175.0° |
CAP | CAO | CAN | NAL | 28.3° | 180.0° |
CAP | CAO | CAN | H10 | 120.7° | 120.0° |
CAP | CAO | CAN | H11 | 120.8° | 120.0° |
CAP | CAO | CAN | H8 | 147.9° | 60.0° |
CAP | CAO | CAN | H9 | 91.3° | 60.0° |
CAP | CAO | H10 | H11 | 117.7° | 120.0° |
CAO | CAP | H12 | H13 | 117.9° | 120.1° |
CAO | CAP | CAQ | H14 | 180.0° | 180.0° |
CAO | CAP | CAQ | H15 | 60.0° | 60.0° |
CAO | CAP | CAQ | H16 | 60.0° | 60.0° |
CAE | CAF | CAD | CAB | 1.9° | 0.1° |
CAE | CAF | CAD | H5 | 180.0° | 179.9° |
CAF | CAE | CAC | H3 | 179.6° | 180.0° |
CAE | CAF | CAD | H6 | 178.1° | 179.9° |
CAB | CAJ | CAM | NAL | 178.3° | 180.0° |
CAJ | CAB | CAD | CAF | 179.6° | 179.9° |
CAJ | CAB | CAD | H6 | 0.4° | 0.0° |
CAB | CAJ | CAM | H7 | 1.7° | 0.1° |
CAM | CAJ | CAB | CAD | 1.3° | 0.0° |
CAJ | CAM | NAL | CAN | 179.8° | 179.9° |
CAJ | CAM | NAL | H7 | 180.0° | 180.0° |
CAB | CAD | CAF | H6 | 180.0° | 180.0° |
CAB | CAD | CAF | H5 | 178.1° | 180.0° |
NAL | CAN | CAO | H8 | 119.6° | 120.0° |
NAL | CAN | CAO | H9 | 119.6° | 120.0° |
CAN | NAL | CAM | H7 | 0.2° | 0.1° |
NAL | CAN | H8 | H9 | 121.2° | 120.0° |
NAL | CAN | CAO | H10 | 149.1° | 60.0° |
NAL | CAN | CAO | H11 | 92.4° | 60.0° |
CAM | NAL | CAN | CAO | 59.3° | 124.2° |
CAM | NAL | CAN | H8 | 60.3° | 115.8° |
CAM | NAL | CAN | H9 | 178.9° | 4.2° |
CAO | CAN | H8 | H9 | 121.2° | 120.0° |
CAN | CAO | H10 | H11 | 117.7° | 120.0° |
CAN | CAO | CAP | H12 | 84.7° | 60.0° |
CAN | CAO | CAP | H13 | 34.0° | 60.1° |
CAD | CAF | CAE | H4 | 177.5° | 179.9° |
H3 | CAC | CAE | H4 | 0.4° | 0.0° |
H4 | CAE | CAF | H5 | 2.5° | 0.0° |
H5 | CAF | CAD | H6 | 1.9° | 0.0° |
H8 | CAN | CAO | H10 | 91.3° | 180.0° |
H8 | CAN | CAO | H11 | 27.2° | 60.0° |
H9 | CAN | CAO | H10 | 29.5° | 60.0° |
H9 | CAN | CAO | H11 | 148.0° | 180.0° |
H10 | CAO | CAP | H12 | 154.6° | 180.0° |
H10 | CAO | CAP | H13 | 86.8° | 59.9° |
H11 | CAO | CAP | H12 | 36.0° | 60.0° |
H11 | CAO | CAP | H13 | 154.7° | 179.9° |
H12 | CAP | CAQ | H14 | 59.3° | 60.0° |
H12 | CAP | CAQ | H15 | 60.7° | 180.0° |
H12 | CAP | CAQ | H16 | 179.3° | 60.0° |
H13 | CAP | CAQ | H14 | 59.4° | 60.0° |
H13 | CAP | CAQ | H15 | 179.4° | 60.0° |
H13 | CAP | CAQ | H16 | 60.6° | 180.0° |
H14 | CAQ | H15 | H16 | 120.0° | 120.0° |