4YT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAJ | NAI | sing | 1.29Å | 1.20Å | Aromatic |
| NAJ | CAO | doub | 1.32Å | 1.34Å | Aromatic |
| NAI | CAN | doub | 1.31Å | 1.33Å | Aromatic |
| CAA | CAH | sing | 1.53Å | 1.52Å | |
| CAO | CAF | sing | 1.41Å | 1.34Å | Aromatic |
| CAO | NAR | sing | 1.37Å | 1.33Å | Aromatic |
| CAF | CAM | doub | 1.35Å | 1.39Å | Aromatic |
| CAN | NAR | sing | 1.36Å | 1.34Å | Aromatic |
| CAN | CAH | sing | 1.51Å | 1.53Å | |
| NAR | CAQ | sing | 1.38Å | 1.35Å | Aromatic |
| CAM | CAC | sing | 1.51Å | 1.40Å | |
| CAM | CAP | sing | 1.47Å | 1.39Å | Aromatic |
| CAQ | CAP | doub | 1.41Å | 1.40Å | Aromatic |
| CAQ | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAP | CAE | sing | 1.40Å | 1.40Å | Aromatic |
| CAG | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAD | doub | 1.37Å | 1.39Å | Aromatic |
| CAL | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | OAK | sing | 1.36Å | 1.37Å | |
| CAB | OAK | sing | 1.43Å | 1.44Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAH | H5 | sing | 1.09Å | 1.10Å | |
| CAF | H6 | sing | 1.08Å | 1.08Å | |
| CAG | H7 | sing | 1.08Å | 1.08Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAD | H11 | sing | 1.08Å | 1.08Å | |
| CAE | H12 | sing | 1.08Å | 1.08Å | |
| CAC | H13 | sing | 1.09Å | 1.10Å | |
| CAC | H14 | sing | 1.09Å | 1.10Å | |
| CAC | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAI | NAJ | CAO | 110.3° | 109.6° |
| NAJ | NAI | CAN | 108.8° | 110.2° |
| NAJ | CAO | CAF | 131.4° | 132.3° |
| NAJ | CAO | NAR | 108.5° | 106.7° |
| NAI | CAN | NAR | 109.4° | 107.4° |
| NAI | CAN | CAH | 122.2° | 126.3° |
| CAA | CAH | CAN | 109.0° | 109.5° |
| CAH | CAA | H1 | 109.5° | 109.5° |
| CAH | CAA | H2 | 109.4° | 109.4° |
| CAH | CAA | H3 | 109.5° | 109.5° |
| CAA | CAH | H4 | 109.6° | 109.4° |
| CAA | CAH | H5 | 109.6° | 109.5° |
| CAF | CAO | NAR | 120.1° | 120.9° |
| CAO | CAF | CAM | 120.2° | 120.4° |
| CAO | CAF | H6 | 119.9° | 119.8° |
| CAO | NAR | CAN | 103.0° | 106.0° |
| CAO | NAR | CAQ | 123.4° | 120.9° |
| CAF | CAM | CAC | 120.0° | 120.5° |
| CAF | CAM | CAP | 119.4° | 119.1° |
| CAM | CAF | H6 | 119.9° | 119.8° |
| NAR | CAN | CAH | 128.3° | 126.3° |
| CAN | NAR | CAQ | 133.6° | 133.1° |
| CAN | CAH | H4 | 109.6° | 109.5° |
| CAN | CAH | H5 | 109.6° | 109.5° |
| NAR | CAQ | CAP | 118.1° | 119.5° |
| NAR | CAQ | CAG | 124.2° | 121.0° |
| CAC | CAM | CAP | 120.6° | 120.4° |
| CAM | CAC | H13 | 109.5° | 109.4° |
| CAM | CAC | H14 | 109.5° | 109.4° |
| CAM | CAC | H15 | 109.5° | 109.5° |
| CAM | CAP | CAQ | 118.8° | 119.1° |
| CAM | CAP | CAE | 120.2° | 120.9° |
| CAP | CAQ | CAG | 117.7° | 119.5° |
| CAQ | CAP | CAE | 121.0° | 119.9° |
| CAQ | CAG | CAL | 122.0° | 119.8° |
| CAQ | CAG | H7 | 119.0° | 120.1° |
| CAP | CAE | CAD | 120.4° | 119.8° |
| CAP | CAE | H12 | 119.8° | 120.1° |
| CAG | CAL | CAD | 119.5° | 120.5° |
| CAG | CAL | OAK | 120.6° | 119.7° |
| CAL | CAG | H7 | 119.0° | 120.1° |
| CAE | CAD | CAL | 119.5° | 120.5° |
| CAE | CAD | H11 | 120.3° | 119.8° |
| CAD | CAE | H12 | 119.8° | 120.1° |
| CAD | CAL | OAK | 120.0° | 119.8° |
| CAL | CAD | H11 | 120.3° | 119.8° |
| CAL | OAK | CAB | 112.3° | 117.0° |
| OAK | CAB | H8 | 109.5° | 109.5° |
| OAK | CAB | H9 | 109.5° | 109.5° |
| OAK | CAB | H10 | 109.4° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAH | H5 | 109.5° | 109.5° |
| H8 | CAB | H9 | 109.4° | 109.4° |
| H8 | CAB | H10 | 109.5° | 109.5° |
| H9 | CAB | H10 | 109.5° | 109.5° |
| H13 | CAC | H14 | 109.4° | 109.5° |
| H13 | CAC | H15 | 109.4° | 109.5° |
| H14 | CAC | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAI | NAJ | CAO | CAF | 179.7° | 179.9° |
| NAI | NAJ | CAO | NAR | 0.0° | 0.0° |
| NAJ | NAI | CAN | NAR | 0.5° | 0.0° |
| NAJ | NAI | CAN | CAH | 179.8° | 179.8° |
| CAO | NAJ | NAI | CAN | 0.3° | 0.0° |
| NAJ | CAO | CAF | NAR | 179.7° | 180.0° |
| NAJ | CAO | CAF | CAM | 179.9° | 180.0° |
| NAJ | CAO | NAR | CAN | 0.3° | 0.0° |
| NAJ | CAO | NAR | CAQ | 180.0° | 179.8° |
| NAJ | CAO | CAF | H6 | 0.1° | 0.1° |
| NAI | CAN | CAH | CAA | 9.4° | 97.2° |
| NAI | CAN | NAR | CAO | 0.5° | 0.0° |
| NAI | CAN | NAR | CAH | 179.2° | 179.8° |
| NAI | CAN | NAR | CAQ | 179.9° | 179.8° |
| NAI | CAN | CAH | H4 | 110.5° | 22.7° |
| NAI | CAN | CAH | H5 | 129.3° | 142.7° |
| CAA | CAH | CAN | NAR | 171.5° | 83.1° |
| CAA | CAH | CAN | H4 | 119.9° | 119.9° |
| CAA | CAH | CAN | H5 | 119.9° | 120.1° |
| CAH | CAA | H1 | H2 | 120.0° | 119.9° |
| CAH | CAA | H1 | H3 | 120.0° | 120.0° |
| CAH | CAA | H2 | H3 | 120.0° | 119.9° |
| CAA | CAH | H4 | H5 | 120.2° | 120.0° |
| CAO | CAF | CAM | H6 | 180.0° | 180.0° |
| CAF | CAO | NAR | CAN | 179.5° | 180.0° |
| CAF | CAO | NAR | CAQ | 0.2° | 0.1° |
| CAO | CAF | CAM | CAC | 179.9° | 180.0° |
| CAO | CAF | CAM | CAP | 0.0° | 0.0° |
| NAR | CAO | CAF | CAM | 0.2° | 0.0° |
| CAO | NAR | CAN | CAQ | 179.6° | 179.8° |
| CAO | NAR | CAN | CAH | 179.7° | 179.8° |
| CAO | NAR | CAQ | CAP | 0.1° | 0.3° |
| CAO | NAR | CAQ | CAG | 179.8° | 179.7° |
| NAR | CAO | CAF | H6 | 179.8° | 180.0° |
| CAF | CAM | CAC | CAP | 179.9° | 180.0° |
| CAF | CAM | CAP | CAQ | 0.1° | 0.1° |
| CAF | CAM | CAP | CAE | 180.0° | 179.8° |
| CAF | CAM | CAC | H13 | 89.9° | 0.0° |
| CAF | CAM | CAC | H14 | 150.1° | 120.0° |
| CAF | CAM | CAC | H15 | 30.0° | 120.0° |
| CAN | NAR | CAQ | CAP | 179.5° | 180.0° |
| CAN | NAR | CAQ | CAG | 0.6° | 0.0° |
| NAR | CAN | CAH | H4 | 68.6° | 157.0° |
| NAR | CAN | CAH | H5 | 51.6° | 37.0° |
| CAH | CAN | NAR | CAQ | 0.7° | 0.0° |
| CAN | CAH | CAA | H1 | 180.0° | 60.0° |
| CAN | CAH | CAA | H2 | 60.0° | 60.0° |
| CAN | CAH | CAA | H3 | 60.0° | 180.0° |
| CAN | CAH | H4 | H5 | 120.3° | 120.0° |
| NAR | CAQ | CAP | CAM | 0.1° | 0.2° |
| NAR | CAQ | CAP | CAG | 179.9° | 180.0° |
| NAR | CAQ | CAP | CAE | 180.0° | 180.0° |
| NAR | CAQ | CAG | CAL | 179.9° | 180.0° |
| NAR | CAQ | CAG | H7 | 0.0° | 0.0° |
| CAC | CAM | CAP | CAQ | 179.9° | 179.9° |
| CAC | CAM | CAP | CAE | 0.1° | 0.2° |
| CAC | CAM | CAF | H6 | 0.1° | 0.0° |
| CAM | CAC | H13 | H14 | 120.0° | 119.9° |
| CAM | CAC | H13 | H15 | 120.0° | 120.0° |
| CAM | CAC | H14 | H15 | 120.0° | 120.0° |
| CAM | CAP | CAQ | CAE | 179.9° | 179.7° |
| CAM | CAP | CAQ | CAG | 180.0° | 179.8° |
| CAM | CAP | CAE | CAD | 179.9° | 179.8° |
| CAP | CAM | CAF | H6 | 179.9° | 180.0° |
| CAM | CAP | CAE | H12 | 0.1° | 0.2° |
| CAP | CAM | CAC | H13 | 90.0° | 180.0° |
| CAP | CAM | CAC | H14 | 30.0° | 60.0° |
| CAP | CAM | CAC | H15 | 150.0° | 60.0° |
| CAP | CAQ | CAG | CAL | 0.2° | 0.0° |
| CAQ | CAP | CAE | CAD | 0.0° | 0.0° |
| CAP | CAQ | CAG | H7 | 179.8° | 180.0° |
| CAQ | CAP | CAE | H12 | 180.0° | 180.0° |
| CAG | CAQ | CAP | CAE | 0.1° | 0.0° |
| CAQ | CAG | CAL | H7 | 180.0° | 179.9° |
| CAQ | CAG | CAL | CAD | 0.2° | 0.0° |
| CAQ | CAG | CAL | OAK | 179.9° | 180.0° |
| CAP | CAE | CAD | H12 | 180.0° | 180.0° |
| CAP | CAE | CAD | CAL | 0.0° | 0.1° |
| CAP | CAE | CAD | H11 | 180.0° | 180.0° |
| CAG | CAL | CAD | CAE | 0.1° | 0.1° |
| CAG | CAL | CAD | OAK | 179.9° | 179.9° |
| CAG | CAL | OAK | CAB | 2.6° | 180.0° |
| CAG | CAL | CAD | H11 | 179.9° | 180.0° |
| CAE | CAD | CAL | H11 | 180.0° | 179.9° |
| CAE | CAD | CAL | OAK | 180.0° | 180.0° |
| CAD | CAL | OAK | CAB | 177.3° | 0.0° |
| CAD | CAL | CAG | H7 | 179.9° | 180.0° |
| CAL | CAD | CAE | H12 | 180.0° | 180.0° |
| OAK | CAL | CAG | H7 | 0.0° | 0.1° |
| CAL | OAK | CAB | H8 | 180.0° | 59.9° |
| CAL | OAK | CAB | H9 | 60.0° | 60.0° |
| CAL | OAK | CAB | H10 | 60.0° | 180.0° |
| OAK | CAL | CAD | H11 | 0.0° | 0.1° |
| OAK | CAB | H8 | H9 | 120.0° | 120.0° |
| OAK | CAB | H8 | H10 | 120.0° | 120.1° |
| OAK | CAB | H9 | H10 | 120.0° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.1° |
| H1 | CAA | CAH | H4 | 60.0° | 60.0° |
| H1 | CAA | CAH | H5 | 60.1° | 180.0° |
| H2 | CAA | CAH | H4 | 59.9° | NaN° |
| H2 | CAA | CAH | H5 | 179.9° | 60.0° |
| H3 | CAA | CAH | H4 | 179.9° | 60.1° |
| H3 | CAA | CAH | H5 | 60.0° | 59.9° |
| H8 | CAB | H9 | H10 | 120.0° | 120.0° |
| H11 | CAD | CAE | H12 | 0.0° | 0.0° |
| H13 | CAC | H14 | H15 | 119.9° | 120.1° |
