9YX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAM | PAL | doub | 1.48Å | 1.53Å | |
| OAN | PAL | sing | 1.61Å | 1.52Å | |
| O | C | doub | 1.21Å | 1.25Å | |
| PAL | OAO | sing | 1.61Å | 1.52Å | |
| PAL | OAK | sing | 1.61Å | 1.69Å | |
| CB | CA | sing | 1.54Å | 1.66Å | |
| CB | SAS | sing | 1.84Å | 1.82Å | |
| CA | C | sing | 1.51Å | 1.56Å | |
| CA | N | sing | 1.47Å | 1.50Å | |
| C | OXT | sing | 1.34Å | 1.24Å | |
| N | CAI | sing | 1.49Å | 1.53Å | |
| CAJ | OAK | sing | 1.43Å | 1.51Å | |
| CAJ | CAA | sing | 1.51Å | 1.49Å | |
| SAS | CAI | sing | 1.84Å | 1.81Å | |
| CAI | CAF | sing | 1.51Å | 1.42Å | |
| CAA | CAF | doub | 1.38Å | 1.42Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.37Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.43Å | Aromatic |
| CAB | NAC | doub | 1.32Å | 1.38Å | Aromatic |
| CAE | OAH | sing | 1.36Å | 1.32Å | |
| CAE | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| NAC | CAD | sing | 1.32Å | 1.36Å | Aromatic |
| CAD | CAG | sing | 1.51Å | 1.47Å | |
| OAO | H1 | sing | 0.97Å | 0.95Å | |
| OAN | H2 | sing | 0.97Å | 0.95Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| OAH | H9 | sing | 0.97Å | 0.95Å | |
| CAI | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| CB | H13 | sing | 1.09Å | 1.10Å | |
| CB | H14 | sing | 1.09Å | 1.10Å | |
| CA | H15 | sing | 1.09Å | 1.10Å | |
| OXT | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAM | PAL | OAN | 107.8° | 109.5° |
| OAM | PAL | OAO | 117.4° | 109.5° |
| OAM | PAL | OAK | 104.8° | 109.5° |
| OAN | PAL | OAO | 117.8° | 109.5° |
| OAN | PAL | OAK | 104.1° | 109.5° |
| PAL | OAN | H2 | 109.5° | 114.0° |
| O | C | CA | 119.9° | 120.0° |
| O | C | OXT | 120.9° | 120.0° |
| OAO | PAL | OAK | 103.0° | 109.5° |
| PAL | OAO | H1 | 109.5° | 114.0° |
| PAL | OAK | CAJ | 116.3° | 123.0° |
| CA | CB | SAS | 102.2° | 103.5° |
| CB | CA | C | 114.3° | 108.8° |
| CB | CA | N | 109.7° | 112.9° |
| CA | CB | H13 | 111.2° | 110.6° |
| CA | CB | H14 | 111.3° | 110.6° |
| CB | CA | H15 | 107.2° | 108.8° |
| CB | SAS | CAI | 98.6° | 94.9° |
| SAS | CB | H13 | 111.3° | 110.6° |
| SAS | CB | H14 | 111.3° | 110.6° |
| C | CA | N | 107.9° | 108.8° |
| CA | C | OXT | 119.2° | 120.0° |
| C | CA | H15 | 108.4° | 108.7° |
| CA | N | CAI | 114.6° | 111.0° |
| CA | N | H11 | 108.2° | 111.0° |
| N | CA | H15 | 109.3° | 108.7° |
| C | OXT | H16 | 109.5° | 117.0° |
| N | CAI | SAS | 101.1° | 100.9° |
| N | CAI | CAF | 109.7° | 111.1° |
| N | CAI | H10 | 106.5° | 111.1° |
| CAI | N | H11 | 108.2° | 111.0° |
| OAK | CAJ | CAA | 101.5° | 109.4° |
| OAK | CAJ | H3 | 111.4° | 109.5° |
| OAK | CAJ | H4 | 111.4° | 109.5° |
| CAJ | CAA | CAF | 122.9° | 120.4° |
| CAJ | CAA | CAB | 118.9° | 120.4° |
| CAA | CAJ | H3 | 111.4° | 109.4° |
| CAA | CAJ | H4 | 111.4° | 109.4° |
| SAS | CAI | CAF | 126.4° | 111.2° |
| SAS | CAI | H10 | 103.8° | 111.1° |
| CAI | CAF | CAA | 116.9° | 120.8° |
| CAI | CAF | CAE | 125.3° | 120.8° |
| CAF | CAI | H10 | 107.8° | 111.0° |
| CAF | CAA | CAB | 118.1° | 119.2° |
| CAA | CAF | CAE | 117.7° | 118.4° |
| CAA | CAB | NAC | 121.8° | 120.9° |
| CAA | CAB | H5 | 119.1° | 119.5° |
| CAF | CAE | OAH | 118.3° | 120.5° |
| CAF | CAE | CAD | 122.8° | 119.0° |
| CAB | NAC | CAD | 123.6° | 121.8° |
| NAC | CAB | H5 | 119.1° | 119.6° |
| OAH | CAE | CAD | 118.9° | 120.5° |
| CAE | OAH | H9 | 109.5° | 114.0° |
| CAE | CAD | NAC | 115.9° | 120.7° |
| CAE | CAD | CAG | 125.6° | 119.7° |
| NAC | CAD | CAG | 118.4° | 119.7° |
| CAD | CAG | H6 | 109.5° | 109.5° |
| CAD | CAG | H7 | 109.5° | 109.5° |
| CAD | CAG | H8 | 109.5° | 109.5° |
| H3 | CAJ | H4 | 109.5° | 109.5° |
| H6 | CAG | H7 | 109.5° | 109.5° |
| H6 | CAG | H8 | 109.4° | 109.5° |
| H7 | CAG | H8 | 109.4° | 109.4° |
| H13 | CB | H14 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAM | PAL | OAN | OAO | 135.8° | 120.0° |
| OAM | PAL | OAN | OAK | 111.0° | 120.0° |
| OAM | PAL | OAO | OAK | 114.5° | 120.0° |
| OAM | PAL | OAK | CAJ | 49.2° | 55.0° |
| OAM | PAL | OAO | H1 | 0.0° | 60.0° |
| OAM | PAL | OAN | H2 | 0.0° | 180.0° |
| OAN | PAL | OAO | OAK | 113.8° | 120.0° |
| OAN | PAL | OAK | CAJ | 64.0° | 65.0° |
| OAN | PAL | OAO | H1 | 131.6° | 60.0° |
| O | C | CA | CB | 66.2° | 118.6° |
| O | C | CA | OXT | 178.0° | 179.9° |
| O | C | CA | N | 171.5° | 4.8° |
| O | C | CA | H15 | 53.3° | 123.1° |
| O | C | OXT | H16 | 0.0° | 0.0° |
| OAO | PAL | OAK | CAJ | 172.6° | 175.0° |
| OAO | PAL | OAN | H2 | 135.8° | 60.0° |
| PAL | OAK | CAJ | CAA | 163.4° | 180.0° |
| OAK | PAL | OAO | H1 | 114.6° | 180.0° |
| OAK | PAL | OAN | H2 | 111.0° | 60.0° |
| PAL | OAK | CAJ | H3 | 44.7° | 60.0° |
| PAL | OAK | CAJ | H4 | 77.9° | 60.0° |
| CA | CB | SAS | H13 | 118.8° | 118.5° |
| CA | CB | SAS | H14 | 118.8° | 118.5° |
| CB | CA | C | N | 122.3° | 123.4° |
| CB | CA | C | H15 | 119.5° | 118.3° |
| CB | CA | N | H15 | 117.3° | 120.8° |
| CB | CA | C | OXT | 115.8° | 61.4° |
| CB | CA | N | CAI | 22.1° | 31.8° |
| CA | CB | SAS | CAI | 22.7° | 18.3° |
| CB | CA | N | H11 | 98.7° | 92.1° |
| CA | CB | H13 | H14 | 123.3° | 123.0° |
| SAS | CB | CA | C | 117.3° | 124.8° |
| SAS | CB | CA | N | 4.1° | 3.9° |
| CB | SAS | CAI | N | 34.2° | 34.6° |
| CB | SAS | CAI | CAF | 159.0° | 152.5° |
| CB | SAS | CAI | H10 | 76.1° | 83.3° |
| SAS | CB | H13 | H14 | 123.4° | 123.0° |
| SAS | CB | CA | H15 | 122.6° | 116.9° |
| C | CA | N | H15 | 117.6° | 118.3° |
| C | CA | N | CAI | 147.2° | 152.7° |
| C | CA | N | H11 | 26.4° | 28.8° |
| C | CA | CB | H13 | 123.9° | 6.3° |
| C | CA | CB | H14 | 1.6° | 116.7° |
| CA | C | OXT | H16 | 178.0° | 179.9° |
| N | CA | C | OXT | 6.6° | 175.3° |
| CA | N | CAI | H11 | 120.7° | 124.0° |
| CA | N | CAI | SAS | 36.8° | 42.5° |
| CA | N | CAI | CAF | 172.2° | 160.4° |
| CA | N | CAI | H10 | 71.4° | 75.4° |
| N | CA | CB | H13 | 114.8° | 114.6° |
| N | CA | CB | H14 | 122.9° | 122.4° |
| OXT | C | CA | H15 | 124.7° | 57.0° |
| N | CAI | SAS | CAF | 124.8° | 117.9° |
| N | CAI | SAS | H10 | 110.3° | 117.9° |
| N | CAI | CAF | H10 | 115.6° | 124.2° |
| N | CAI | CAF | CAA | 133.2° | 121.7° |
| N | CAI | CAF | CAE | 42.1° | 58.2° |
| CAI | N | CA | H15 | 95.2° | 88.9° |
| OAK | CAJ | CAA | H3 | 118.7° | 120.0° |
| OAK | CAJ | CAA | H4 | 118.7° | 120.0° |
| OAK | CAJ | CAA | CAF | 70.5° | 174.9° |
| OAK | CAJ | CAA | CAB | 109.8° | 4.9° |
| OAK | CAJ | H3 | H4 | 123.7° | 120.1° |
| CAJ | CAA | CAF | CAI | 5.0° | 0.1° |
| CAJ | CAA | CAF | CAB | 179.8° | 179.8° |
| CAJ | CAA | CAF | CAE | 179.4° | 179.7° |
| CAJ | CAA | CAB | NAC | 177.7° | 180.0° |
| CAA | CAJ | H3 | H4 | 123.7° | 120.0° |
| CAJ | CAA | CAB | H5 | 2.3° | 0.0° |
| SAS | CAI | CAF | H10 | 123.3° | 124.3° |
| SAS | CAI | CAF | CAA | 105.6° | 126.8° |
| SAS | CAI | CAF | CAE | 79.0° | 53.4° |
| SAS | CAI | N | H11 | 83.9° | 81.5° |
| CAI | SAS | CB | H13 | 96.1° | 136.8° |
| CAI | SAS | CB | H14 | 141.5° | 100.2° |
| CAI | CAF | CAA | CAE | 175.7° | 179.8° |
| CAI | CAF | CAA | CAB | 174.8° | 179.7° |
| CAI | CAF | CAE | OAH | 7.2° | 0.1° |
| CAI | CAF | CAE | CAD | 171.4° | 179.7° |
| CAF | CAI | N | H11 | 51.5° | 36.5° |
| CAF | CAA | CAB | NAC | 2.1° | 0.2° |
| CAA | CAF | CAE | OAH | 177.5° | 179.8° |
| CAA | CAF | CAE | CAD | 3.9° | 0.5° |
| CAF | CAA | CAJ | H3 | 48.3° | 54.9° |
| CAF | CAA | CAJ | H4 | 170.8° | 65.1° |
| CAF | CAA | CAB | H5 | 177.9° | 179.7° |
| CAA | CAF | CAI | H10 | 17.6° | 2.5° |
| CAB | CAA | CAF | CAE | 0.9° | 0.5° |
| CAA | CAB | NAC | H5 | 180.0° | 180.0° |
| CAA | CAB | NAC | CAD | 2.3° | 0.0° |
| CAB | CAA | CAJ | H3 | 131.5° | 124.9° |
| CAB | CAA | CAJ | H4 | 8.9° | 115.1° |
| CAF | CAE | OAH | CAD | 178.6° | 179.8° |
| CAF | CAE | CAD | NAC | 3.7° | 0.2° |
| CAF | CAE | CAD | CAG | 179.0° | 179.7° |
| CAF | CAE | OAH | H9 | 180.0° | 89.8° |
| CAE | CAF | CAI | H10 | 157.7° | 177.6° |
| CAB | NAC | CAD | CAE | 0.6° | 0.0° |
| CAB | NAC | CAD | CAG | 176.3° | 180.0° |
| OAH | CAE | CAD | NAC | 177.7° | 180.0° |
| OAH | CAE | CAD | CAG | 2.5° | 0.0° |
| CAE | CAD | NAC | CAG | 175.6° | 180.0° |
| CAE | CAD | CAG | H6 | 175.2° | 90.0° |
| CAE | CAD | CAG | H7 | 55.2° | 30.1° |
| CAE | CAD | CAG | H8 | 64.8° | 150.0° |
| CAD | CAE | OAH | H9 | 1.4° | 90.0° |
| CAD | NAC | CAB | H5 | 177.7° | 180.0° |
| NAC | CAD | CAG | H6 | 0.0° | 90.0° |
| NAC | CAD | CAG | H7 | 120.0° | 150.0° |
| NAC | CAD | CAG | H8 | 120.0° | 30.0° |
| CAD | CAG | H6 | H7 | 120.0° | 120.0° |
| CAD | CAG | H6 | H8 | 120.0° | 120.0° |
| CAD | CAG | H7 | H8 | 120.0° | 120.0° |
| H6 | CAG | H7 | H8 | 120.0° | 120.0° |
| H10 | CAI | N | H11 | 167.9° | 160.6° |
| H11 | N | CA | H15 | 144.0° | 147.1° |
| H13 | CB | CA | H15 | 3.8° | 124.6° |
| H14 | CB | CA | H15 | 118.5° | 1.6° |
