YS1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAJ | PAI | doub | 1.48Å | 1.59Å | |
| OAL | PAI | sing | 1.61Å | 1.48Å | |
| PAI | OAK | sing | 1.61Å | 1.54Å | |
| PAI | CAH | sing | 1.82Å | 1.85Å | |
| CAB | NAC | doub | 1.32Å | 1.43Å | Aromatic |
| CAB | CAA | sing | 1.38Å | 1.42Å | Aromatic |
| NAC | CAD | sing | 1.32Å | 1.39Å | Aromatic |
| CAA | CAF | doub | 1.40Å | 1.39Å | Aromatic |
| OAO | PAM | doub | 1.48Å | 1.47Å | |
| CAH | PAM | sing | 1.82Å | 1.82Å | |
| CAH | NAG | sing | 1.47Å | 1.47Å | |
| CAD | NAG | sing | 1.39Å | 1.36Å | |
| CAD | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.42Å | Aromatic |
| CAF | CAQ | sing | 1.48Å | 1.42Å | |
| PAM | OAP | sing | 1.61Å | 1.51Å | |
| PAM | OAN | sing | 1.61Å | 1.55Å | |
| CAQ | CAR | doub | 1.39Å | 1.37Å | Aromatic |
| CAQ | CAV | sing | 1.39Å | 1.38Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | CAT | doub | 1.39Å | 1.38Å | Aromatic |
| CAU | CAT | sing | 1.39Å | 1.36Å | Aromatic |
| CAT | OAW | sing | 1.36Å | 1.37Å | |
| OAW | CAX | sing | 1.43Å | 1.43Å | |
| CAX | CAY | sing | 1.53Å | 1.41Å | |
| CAX | CAZ | sing | 1.53Å | 1.43Å | |
| CAY | CAZ | sing | 1.53Å | 1.43Å | |
| OAK | H1 | sing | 0.97Å | 0.95Å | |
| OAL | H2 | sing | 0.97Å | 0.95Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| OAN | H4 | sing | 0.97Å | 0.95Å | |
| OAP | H5 | sing | 0.97Å | 0.95Å | |
| NAG | H6 | sing | 0.97Å | 1.00Å | |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| CAB | H8 | sing | 1.08Å | 1.08Å | |
| CAA | H9 | sing | 1.08Å | 1.08Å | |
| CAV | H10 | sing | 1.08Å | 1.08Å | |
| CAU | H11 | sing | 1.08Å | 1.08Å | |
| CAR | H12 | sing | 1.08Å | 1.08Å | |
| CAS | H13 | sing | 1.08Å | 1.08Å | |
| CAX | H14 | sing | 1.09Å | 1.10Å | |
| CAY | H15 | sing | 1.09Å | 1.10Å | |
| CAY | H16 | sing | 1.09Å | 1.10Å | |
| CAZ | H17 | sing | 1.09Å | 1.10Å | |
| CAZ | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAJ | PAI | OAL | 111.3° | 109.5° |
| OAJ | PAI | OAK | 107.5° | 109.5° |
| OAJ | PAI | CAH | 108.7° | 109.5° |
| OAL | PAI | OAK | 117.4° | 109.5° |
| OAL | PAI | CAH | 104.9° | 109.5° |
| PAI | OAL | H2 | 109.5° | 114.1° |
| OAK | PAI | CAH | 106.6° | 109.5° |
| PAI | OAK | H1 | 109.5° | 114.0° |
| PAI | CAH | PAM | 109.9° | 109.5° |
| PAI | CAH | NAG | 111.5° | 109.5° |
| PAI | CAH | H3 | 107.7° | 109.5° |
| NAC | CAB | CAA | 122.8° | 121.0° |
| CAB | NAC | CAD | 115.7° | 121.9° |
| NAC | CAB | H8 | 118.6° | 119.5° |
| CAB | CAA | CAF | 120.8° | 119.1° |
| CAA | CAB | H8 | 118.6° | 119.5° |
| CAB | CAA | H9 | 119.6° | 120.5° |
| NAC | CAD | NAG | 121.7° | 119.6° |
| NAC | CAD | CAE | 121.5° | 120.8° |
| CAA | CAF | CAE | 115.5° | 118.3° |
| CAA | CAF | CAQ | 122.5° | 120.8° |
| CAF | CAA | H9 | 119.6° | 120.4° |
| OAO | PAM | CAH | 107.0° | 109.4° |
| OAO | PAM | OAP | 115.5° | 109.5° |
| OAO | PAM | OAN | 113.7° | 109.5° |
| PAM | CAH | NAG | 107.7° | 109.5° |
| CAH | PAM | OAP | 109.2° | 109.5° |
| CAH | PAM | OAN | 104.4° | 109.5° |
| PAM | CAH | H3 | 107.8° | 109.5° |
| CAH | NAG | CAD | 119.7° | 120.0° |
| NAG | CAH | H3 | 112.3° | 109.5° |
| CAH | NAG | H6 | 106.9° | 119.9° |
| NAG | CAD | CAE | 116.7° | 119.6° |
| CAD | NAG | H6 | 106.9° | 120.1° |
| CAD | CAE | CAF | 123.6° | 118.9° |
| CAD | CAE | H7 | 118.2° | 120.6° |
| CAE | CAF | CAQ | 121.9° | 120.9° |
| CAF | CAE | H7 | 118.2° | 120.5° |
| CAF | CAQ | CAR | 120.3° | 120.1° |
| CAF | CAQ | CAV | 125.5° | 120.1° |
| OAP | PAM | OAN | 106.4° | 109.5° |
| PAM | OAP | H5 | 109.5° | 114.0° |
| PAM | OAN | H4 | 109.5° | 114.0° |
| CAR | CAQ | CAV | 114.0° | 119.9° |
| CAQ | CAR | CAS | 121.7° | 120.0° |
| CAQ | CAR | H12 | 119.1° | 120.0° |
| CAQ | CAV | CAU | 125.1° | 119.9° |
| CAQ | CAV | H10 | 117.5° | 120.0° |
| CAR | CAS | CAT | 122.7° | 120.0° |
| CAS | CAR | H12 | 119.1° | 120.0° |
| CAR | CAS | H13 | 118.7° | 120.0° |
| CAV | CAU | CAT | 120.1° | 120.1° |
| CAU | CAV | H10 | 117.5° | 120.1° |
| CAV | CAU | H11 | 120.0° | 119.9° |
| CAS | CAT | CAU | 116.3° | 120.2° |
| CAS | CAT | OAW | 119.2° | 119.9° |
| CAT | CAS | H13 | 118.6° | 120.0° |
| CAU | CAT | OAW | 124.2° | 120.0° |
| CAT | CAU | H11 | 120.0° | 120.0° |
| CAT | OAW | CAX | 121.9° | 117.0° |
| OAW | CAX | CAY | 118.6° | 117.5° |
| OAW | CAX | CAZ | 89.5° | 117.5° |
| OAW | CAX | H14 | 120.4° | 115.6° |
| CAY | CAX | CAZ | 60.7° | 60.0° |
| CAX | CAY | CAZ | 60.2° | 60.0° |
| CAY | CAX | H14 | 120.9° | 117.5° |
| CAX | CAY | H15 | 120.0° | 117.5° |
| CAX | CAY | H16 | 120.0° | 117.5° |
| CAX | CAZ | CAY | 59.2° | 60.0° |
| CAZ | CAX | H14 | 120.6° | 117.5° |
| CAX | CAZ | H17 | 120.1° | 117.5° |
| CAX | CAZ | H18 | 120.1° | 117.5° |
| CAZ | CAY | H15 | 120.0° | 117.6° |
| CAZ | CAY | H16 | 120.0° | 117.5° |
| CAY | CAZ | H17 | 120.1° | 117.5° |
| CAY | CAZ | H18 | 120.1° | 117.4° |
| H15 | CAY | H16 | 109.5° | 115.5° |
| H17 | CAZ | H18 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAJ | PAI | OAL | OAK | 124.5° | 120.0° |
| OAJ | PAI | OAL | CAH | 117.5° | 120.0° |
| OAJ | PAI | OAK | CAH | 116.5° | 120.0° |
| OAJ | PAI | CAH | PAM | 174.6° | 180.0° |
| OAJ | PAI | CAH | NAG | 66.2° | 60.0° |
| OAJ | PAI | OAK | H1 | 0.0° | 60.1° |
| OAJ | PAI | OAL | H2 | 0.0° | 180.0° |
| OAJ | PAI | CAH | H3 | 57.4° | 60.0° |
| OAL | PAI | OAK | CAH | 117.2° | 120.0° |
| OAL | PAI | CAH | PAM | 55.3° | 60.0° |
| OAL | PAI | CAH | NAG | 174.6° | 60.0° |
| OAL | PAI | OAK | H1 | 126.4° | 60.0° |
| OAL | PAI | CAH | H3 | 61.8° | 180.0° |
| OAK | PAI | CAH | PAM | 69.8° | 60.0° |
| OAK | PAI | CAH | NAG | 49.5° | 180.0° |
| OAK | PAI | OAL | H2 | 124.5° | 60.0° |
| OAK | PAI | CAH | H3 | 173.0° | 60.0° |
| PAI | CAH | PAM | OAO | 60.4° | 180.0° |
| PAI | CAH | PAM | NAG | 121.6° | 120.0° |
| PAI | CAH | PAM | H3 | 117.1° | 120.0° |
| PAI | CAH | NAG | H3 | 120.9° | 120.0° |
| PAI | CAH | NAG | CAD | 69.8° | 165.0° |
| PAI | CAH | PAM | OAP | 65.2° | 60.0° |
| PAI | CAH | PAM | OAN | 178.7° | 60.0° |
| CAH | PAI | OAK | H1 | 116.5° | 180.0° |
| CAH | PAI | OAL | H2 | 117.5° | 60.0° |
| PAI | CAH | NAG | H6 | 51.6° | 15.0° |
| NAC | CAB | CAA | H8 | 180.0° | 179.9° |
| NAC | CAB | CAA | CAF | 0.4° | 0.3° |
| CAB | NAC | CAD | NAG | 178.4° | 180.0° |
| CAB | NAC | CAD | CAE | 1.6° | 0.2° |
| NAC | CAB | CAA | H9 | 179.6° | 180.0° |
| CAA | CAB | NAC | CAD | 1.0° | 0.1° |
| CAB | CAA | CAF | H9 | 180.0° | 179.7° |
| CAB | CAA | CAF | CAE | 0.3° | 0.3° |
| CAB | CAA | CAF | CAQ | 177.2° | 180.0° |
| NAC | CAD | NAG | CAH | 31.6° | 179.8° |
| NAC | CAD | NAG | CAE | 176.9° | 179.8° |
| NAC | CAD | CAE | CAF | 1.6° | 0.2° |
| NAC | CAD | NAG | H6 | 153.0° | 0.2° |
| NAC | CAD | CAE | H7 | 178.4° | 179.8° |
| CAD | NAC | CAB | H8 | 179.0° | 180.0° |
| CAA | CAF | CAE | CAD | 0.9° | 0.1° |
| CAA | CAF | CAE | CAQ | 176.9° | 179.7° |
| CAA | CAF | CAQ | CAR | 141.7° | 0.1° |
| CAA | CAF | CAQ | CAV | 33.6° | 179.7° |
| CAA | CAF | CAE | H7 | 179.1° | 180.0° |
| CAF | CAA | CAB | H8 | 179.6° | 179.7° |
| OAO | PAM | CAH | OAP | 125.7° | 120.0° |
| OAO | PAM | CAH | OAN | 120.9° | 120.0° |
| OAO | PAM | CAH | NAG | 178.0° | 60.0° |
| OAO | PAM | OAP | OAN | 127.2° | 120.0° |
| OAO | PAM | CAH | H3 | 56.6° | 60.0° |
| OAO | PAM | OAN | H4 | 0.0° | 179.9° |
| OAO | PAM | OAP | H5 | 0.0° | 60.1° |
| PAM | CAH | NAG | H3 | 118.5° | 120.0° |
| PAM | CAH | NAG | CAD | 169.6° | 75.0° |
| CAH | PAM | OAP | OAN | 112.2° | 120.0° |
| CAH | PAM | OAN | H4 | 116.3° | 60.0° |
| CAH | PAM | OAP | H5 | 120.7° | 180.0° |
| PAM | CAH | NAG | H6 | 68.9° | 105.0° |
| CAH | NAG | CAD | H6 | 121.4° | 180.0° |
| CAH | NAG | CAD | CAE | 145.3° | 0.0° |
| NAG | CAH | PAM | OAP | 56.3° | 60.0° |
| NAG | CAH | PAM | OAN | 57.1° | 180.0° |
| NAG | CAD | CAE | CAF | 178.6° | 180.0° |
| CAD | NAG | CAH | H3 | 51.1° | 45.0° |
| NAG | CAD | CAE | H7 | 1.4° | 0.0° |
| CAD | CAE | CAF | H7 | 180.0° | 180.0° |
| CAD | CAE | CAF | CAQ | 177.8° | 179.8° |
| CAE | CAD | NAG | H6 | 23.9° | 179.9° |
| CAE | CAF | CAQ | CAR | 35.0° | 179.8° |
| CAE | CAF | CAQ | CAV | 149.7° | 0.6° |
| CAE | CAF | CAA | H9 | 179.7° | 180.0° |
| CAF | CAQ | CAR | CAV | 175.8° | 179.7° |
| CAF | CAQ | CAR | CAS | 178.7° | 180.0° |
| CAF | CAQ | CAV | CAU | 178.1° | 180.0° |
| CAQ | CAF | CAE | H7 | 2.2° | 0.3° |
| CAQ | CAF | CAA | H9 | 2.8° | 0.3° |
| CAF | CAQ | CAV | H10 | 1.9° | 0.1° |
| CAF | CAQ | CAR | H12 | 1.2° | 0.0° |
| OAP | PAM | CAH | H3 | 177.7° | 180.0° |
| OAP | PAM | OAN | H4 | 128.3° | 60.0° |
| OAN | PAM | CAH | H3 | 64.3° | 60.0° |
| OAN | PAM | OAP | H5 | 127.2° | 59.9° |
| CAQ | CAR | CAS | H12 | 180.0° | 180.0° |
| CAR | CAQ | CAV | CAU | 2.5° | 0.3° |
| CAQ | CAR | CAS | CAT | 0.7° | 0.0° |
| CAR | CAQ | CAV | H10 | 177.5° | 179.8° |
| CAQ | CAR | CAS | H13 | 179.3° | 180.0° |
| CAV | CAQ | CAR | CAS | 2.9° | 0.3° |
| CAQ | CAV | CAU | H10 | 180.0° | 179.9° |
| CAQ | CAV | CAU | CAT | 0.3° | 0.0° |
| CAQ | CAV | CAU | H11 | 179.7° | 180.0° |
| CAV | CAQ | CAR | H12 | 177.1° | 179.7° |
| CAR | CAS | CAT | H13 | 180.0° | 180.0° |
| CAR | CAS | CAT | CAU | 2.2° | 0.3° |
| CAR | CAS | CAT | OAW | 176.3° | 180.0° |
| CAV | CAU | CAT | CAS | 2.6° | 0.3° |
| CAV | CAU | CAT | H11 | 180.0° | 180.0° |
| CAV | CAU | CAT | OAW | 176.4° | 180.0° |
| CAS | CAT | CAU | OAW | 173.8° | 179.7° |
| CAS | CAT | OAW | CAX | 161.6° | 5.2° |
| CAS | CAT | CAU | H11 | 177.4° | 179.7° |
| CAT | CAS | CAR | H12 | 179.3° | 180.0° |
| CAU | CAT | OAW | CAX | 24.8° | 174.5° |
| CAT | CAU | CAV | H10 | 179.8° | 179.9° |
| CAU | CAT | CAS | H13 | 177.8° | 179.7° |
| CAT | OAW | CAX | CAY | 159.8° | 156.4° |
| CAT | OAW | CAX | CAZ | 104.1° | 135.0° |
| OAW | CAT | CAU | H11 | 3.6° | 0.0° |
| OAW | CAT | CAS | H13 | 3.7° | 0.0° |
| CAT | OAW | CAX | H14 | 21.7° | 10.7° |
| OAW | CAX | CAY | CAZ | 71.4° | 107.5° |
| OAW | CAX | CAY | H14 | 178.5° | 145.0° |
| OAW | CAX | CAZ | H14 | 125.7° | 145.0° |
| OAW | CAX | CAY | H15 | 179.1° | 145.0° |
| OAW | CAX | CAY | H16 | 38.1° | 0.0° |
| OAW | CAX | CAZ | H17 | 14.5° | 0.0° |
| OAW | CAX | CAZ | H18 | 127.1° | 145.1° |
| CAY | CAX | CAZ | H14 | 110.6° | 107.5° |
| CAX | CAY | CAZ | H15 | 109.5° | 107.5° |
| CAX | CAY | CAZ | H16 | 109.5° | 107.5° |
| CAX | CAY | H15 | H16 | 144.7° | 145.6° |
| CAY | CAX | CAZ | H17 | 109.2° | 107.5° |
| CAY | CAX | CAZ | H18 | 109.2° | 107.4° |
| CAX | CAZ | H17 | H18 | 145.2° | 145.7° |
| CAZ | CAY | H15 | H16 | 144.6° | 145.7° |
| CAY | CAZ | H17 | H18 | 145.2° | 145.6° |
| H3 | CAH | NAG | H6 | 172.5° | 135.0° |
| H8 | CAB | CAA | H9 | 0.4° | 0.1° |
| H10 | CAV | CAU | H11 | 0.3° | 0.1° |
| H12 | CAR | CAS | H13 | 0.7° | 0.0° |
| H14 | CAX | CAY | H15 | 0.6° | 0.1° |
| H14 | CAX | CAY | H16 | 140.4° | 145.0° |
| H14 | CAX | CAZ | H17 | 140.1° | 145.0° |
| H14 | CAX | CAZ | H18 | 1.4° | 0.0° |
| H15 | CAY | CAZ | H17 | 141.2° | 145.0° |
| H15 | CAY | CAZ | H18 | 0.3° | 0.0° |
| H16 | CAY | CAZ | H17 | 0.3° | 0.0° |
| H16 | CAY | CAZ | H18 | 141.2° | 145.0° |
