YPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAA | doub | 1.32Å | 1.39Å | Aromatic |
| CAB | CAE | sing | 1.47Å | 1.39Å | Aromatic |
| CAA | CAC | sing | 1.47Å | 1.39Å | Aromatic |
| CAG | CAE | doub | 1.31Å | 1.39Å | Aromatic |
| CAG | CAH | sing | 1.48Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.48Å | 1.40Å | Aromatic |
| OAZ | CAT | sing | 1.43Å | 1.43Å | |
| CAT | CAS | sing | 1.53Å | 1.53Å | |
| CAH | CAJ | doub | 1.31Å | 1.39Å | Aromatic |
| CAC | CAQ | sing | 1.43Å | 1.45Å | |
| CAC | CAD | doub | 1.31Å | 1.40Å | Aromatic |
| CAQ | CAR | trip | 1.17Å | 1.30Å | |
| CAR | CAS | sing | 1.47Å | 1.49Å | |
| CAF | CAD | sing | 1.47Å | 1.39Å | Aromatic |
| CAF | CAI | doub | 1.31Å | 1.40Å | Aromatic |
| CAD | CAK | sing | 1.47Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.47Å | 1.40Å | Aromatic |
| CAJ | CAO | sing | 1.47Å | 1.39Å | Aromatic |
| CAI | CAM | sing | 1.47Å | 1.40Å | Aromatic |
| CAO | CAP | doub | 1.32Å | 1.39Å | Aromatic |
| CAK | CAL | doub | 1.32Å | 1.39Å | Aromatic |
| CAM | CAL | sing | 1.47Å | 1.39Å | Aromatic |
| CAM | CAN | doub | 1.31Å | 1.40Å | Aromatic |
| CAP | CAN | sing | 1.47Å | 1.39Å | Aromatic |
| CAN | CAU | sing | 1.43Å | 1.43Å | |
| CAU | CAV | trip | 1.17Å | 1.22Å | |
| CAV | CAW | sing | 1.47Å | 1.46Å | |
| CAW | CAX | sing | 1.53Å | 1.54Å | |
| OAY | PBA | sing | 1.61Å | 1.64Å | |
| OAY | CAX | sing | 1.43Å | 1.45Å | |
| OBD | PBA | doub | 1.48Å | 1.48Å | |
| PBA | OBB | sing | 1.61Å | 1.48Å | |
| CAT | H1 | sing | 1.09Å | 1.10Å | |
| CAT | H2 | sing | 1.09Å | 1.10Å | |
| CAS | H3 | sing | 1.09Å | 1.10Å | |
| CAS | H4 | sing | 1.09Å | 1.10Å | |
| CAP | H5 | sing | 1.08Å | 1.08Å | |
| CAO | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAK | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAB | H11 | sing | 1.08Å | 1.08Å | |
| CAA | H12 | sing | 1.08Å | 1.08Å | |
| CAW | H13 | sing | 1.09Å | 1.10Å | |
| CAW | H14 | sing | 1.09Å | 1.10Å | |
| CAX | H15 | sing | 1.09Å | 1.10Å | |
| CAX | H16 | sing | 1.09Å | 1.10Å | |
| OAZ | H17 | sing | 0.97Å | 0.95Å | |
| OBB | H18 | sing | 0.97Å | 0.95Å | |
| PBA | OP3 | sing | 1.61Å | 1.60Å | |
| OP3 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAB | CAE | 119.5° | 119.3° |
| CAB | CAA | CAC | 120.4° | 122.9° |
| CAA | CAB | H11 | 120.2° | 120.4° |
| CAB | CAA | H12 | 119.8° | 118.6° |
| CAB | CAE | CAG | 119.7° | 122.6° |
| CAB | CAE | CAF | 120.3° | 117.6° |
| CAE | CAB | H11 | 120.3° | 120.3° |
| CAA | CAC | CAQ | 118.9° | 119.0° |
| CAA | CAC | CAD | 120.1° | 122.0° |
| CAC | CAA | H12 | 119.8° | 118.6° |
| CAE | CAG | CAH | 120.1° | 120.0° |
| CAG | CAE | CAF | 120.0° | 119.8° |
| CAE | CAG | H10 | 119.9° | 120.0° |
| CAG | CAH | CAJ | 119.9° | 120.0° |
| CAG | CAH | H9 | 120.0° | 120.0° |
| CAH | CAG | H10 | 120.0° | 120.0° |
| CAE | CAF | CAD | 120.1° | 119.2° |
| CAE | CAF | CAI | 119.9° | 120.2° |
| OAZ | CAT | CAS | 111.2° | 109.5° |
| OAZ | CAT | H1 | 109.0° | 109.5° |
| OAZ | CAT | H2 | 109.1° | 109.5° |
| CAT | OAZ | H17 | 109.5° | 114.0° |
| CAT | CAS | CAR | 109.1° | 109.5° |
| CAS | CAT | H1 | 109.0° | 109.5° |
| CAS | CAT | H2 | 109.0° | 109.5° |
| CAT | CAS | H3 | 109.6° | 109.5° |
| CAT | CAS | H4 | 109.5° | 109.5° |
| CAH | CAJ | CAI | 120.5° | 119.7° |
| CAH | CAJ | CAO | 119.2° | 122.6° |
| CAJ | CAH | H9 | 120.1° | 120.0° |
| CAQ | CAC | CAD | 121.1° | 119.0° |
| CAC | CAQ | CAR | 177.6° | 180.0° |
| CAC | CAD | CAF | 119.6° | 119.1° |
| CAC | CAD | CAK | 120.7° | 121.8° |
| CAQ | CAR | CAS | 177.8° | 180.0° |
| CAR | CAS | H3 | 109.6° | 109.5° |
| CAR | CAS | H4 | 109.6° | 109.4° |
| CAD | CAF | CAI | 120.0° | 120.6° |
| CAF | CAD | CAK | 119.7° | 119.1° |
| CAF | CAI | CAJ | 119.6° | 120.3° |
| CAF | CAI | CAM | 120.3° | 120.5° |
| CAD | CAK | CAL | 120.3° | 120.3° |
| CAD | CAK | H8 | 119.8° | 119.9° |
| CAI | CAJ | CAO | 120.3° | 117.6° |
| CAJ | CAI | CAM | 120.1° | 119.2° |
| CAJ | CAO | CAP | 119.6° | 119.3° |
| CAJ | CAO | H6 | 120.2° | 120.4° |
| CAI | CAM | CAL | 119.5° | 119.2° |
| CAI | CAM | CAN | 119.3° | 119.0° |
| CAO | CAP | CAN | 120.7° | 122.8° |
| CAO | CAP | H5 | 119.7° | 118.6° |
| CAP | CAO | H6 | 120.2° | 120.3° |
| CAK | CAL | CAM | 120.2° | 120.3° |
| CAK | CAL | H7 | 119.9° | 119.9° |
| CAL | CAK | H8 | 119.9° | 119.8° |
| CAL | CAM | CAN | 121.2° | 121.8° |
| CAM | CAL | H7 | 119.9° | 119.9° |
| CAM | CAN | CAP | 120.1° | 122.0° |
| CAM | CAN | CAU | 123.1° | 119.0° |
| CAP | CAN | CAU | 116.8° | 119.0° |
| CAN | CAP | H5 | 119.7° | 118.6° |
| CAN | CAU | CAV | 176.1° | 179.9° |
| CAU | CAV | CAW | 177.9° | 179.9° |
| CAV | CAW | CAX | 107.8° | 109.5° |
| CAV | CAW | H13 | 109.9° | 109.4° |
| CAV | CAW | H14 | 109.9° | 109.5° |
| CAW | CAX | OAY | 109.7° | 109.5° |
| CAX | CAW | H13 | 109.9° | 109.5° |
| CAX | CAW | H14 | 109.9° | 109.5° |
| CAW | CAX | H15 | 109.4° | 109.5° |
| CAW | CAX | H16 | 109.4° | 109.5° |
| PBA | OAY | CAX | 122.1° | 123.0° |
| OAY | PBA | OBD | 110.5° | 109.5° |
| OAY | PBA | OBB | 109.3° | 109.5° |
| OAY | PBA | OP3 | 104.3° | 109.5° |
| OAY | CAX | H15 | 109.4° | 109.5° |
| OAY | CAX | H16 | 109.4° | 109.4° |
| OBD | PBA | OBB | 120.2° | 109.5° |
| OBD | PBA | OP3 | 82.2° | 109.4° |
| PBA | OBB | H18 | 109.5° | 114.0° |
| OBB | PBA | OP3 | 127.2° | 109.4° |
| H1 | CAT | H2 | 109.5° | 109.4° |
| H3 | CAS | H4 | 109.5° | 109.4° |
| H13 | CAW | H14 | 109.5° | 109.5° |
| H15 | CAX | H16 | 109.4° | 109.5° |
| PBA | OP3 | H19 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAB | CAE | H11 | 180.0° | 179.7° |
| CAB | CAA | CAC | H12 | 180.0° | 179.8° |
| CAA | CAB | CAE | CAG | 179.8° | 180.0° |
| CAA | CAB | CAE | CAF | 0.1° | 0.2° |
| CAB | CAA | CAC | CAQ | 180.0° | 180.0° |
| CAB | CAA | CAC | CAD | 0.0° | 0.2° |
| CAE | CAB | CAA | CAC | 0.0° | 0.3° |
| CAB | CAE | CAG | CAF | 179.9° | 179.8° |
| CAB | CAE | CAG | CAH | 180.0° | 180.0° |
| CAB | CAE | CAF | CAD | 0.1° | 0.0° |
| CAB | CAE | CAF | CAI | 179.9° | 180.0° |
| CAB | CAE | CAG | H10 | 0.0° | 0.2° |
| CAE | CAB | CAA | H12 | 180.0° | 180.0° |
| CAA | CAC | CAQ | CAD | 179.9° | 179.7° |
| CAA | CAC | CAQ | CAR | 0.6° | 130.6° |
| CAA | CAC | CAD | CAF | 0.0° | 0.1° |
| CAA | CAC | CAD | CAK | 180.0° | 179.9° |
| CAC | CAA | CAB | H11 | 180.0° | 180.0° |
| CAE | CAG | CAH | H10 | 180.0° | 179.9° |
| CAE | CAG | CAH | CAJ | 0.0° | 0.1° |
| CAG | CAE | CAF | CAD | 179.8° | 179.8° |
| CAG | CAE | CAF | CAI | 0.2° | 0.2° |
| CAE | CAG | CAH | H9 | 180.0° | 179.9° |
| CAG | CAE | CAB | H11 | 0.2° | 0.3° |
| CAH | CAG | CAE | CAF | 0.1° | 0.2° |
| CAG | CAH | CAJ | H9 | 180.0° | 180.0° |
| CAG | CAH | CAJ | CAI | 0.1° | 0.0° |
| CAG | CAH | CAJ | CAO | 180.0° | 179.7° |
| CAE | CAF | CAD | CAC | 0.1° | 0.0° |
| CAE | CAF | CAD | CAI | 180.0° | 180.0° |
| CAE | CAF | CAD | CAK | 180.0° | 180.0° |
| CAE | CAF | CAI | CAJ | 0.1° | 0.1° |
| CAE | CAF | CAI | CAM | 180.0° | 180.0° |
| CAF | CAE | CAG | H10 | 179.9° | 180.0° |
| CAF | CAE | CAB | H11 | 179.9° | 179.9° |
| OAZ | CAT | CAS | H1 | 120.3° | 120.0° |
| OAZ | CAT | CAS | H2 | 120.3° | 120.0° |
| OAZ | CAT | CAS | CAR | 161.7° | 180.0° |
| OAZ | CAT | H1 | H2 | 119.2° | 120.0° |
| OAZ | CAT | CAS | H3 | 78.4° | 60.0° |
| OAZ | CAT | CAS | H4 | 41.8° | 60.0° |
| CAT | CAS | CAR | CAQ | 9.6° | 154.0° |
| CAT | CAS | CAR | H3 | 119.9° | 120.0° |
| CAT | CAS | CAR | H4 | 119.9° | 120.0° |
| CAS | CAT | H1 | H2 | 119.2° | 120.0° |
| CAT | CAS | H3 | H4 | 120.1° | 120.0° |
| CAS | CAT | OAZ | H17 | 180.0° | 180.0° |
| CAH | CAJ | CAI | CAF | 0.0° | 0.0° |
| CAH | CAJ | CAI | CAO | 179.9° | 179.7° |
| CAH | CAJ | CAI | CAM | 179.8° | 179.9° |
| CAH | CAJ | CAO | CAP | 179.9° | 179.9° |
| CAH | CAJ | CAO | H6 | 0.1° | 0.1° |
| CAJ | CAH | CAG | H10 | 180.0° | 180.0° |
| CAC | CAQ | CAR | CAS | 0.8° | 104.6° |
| CAQ | CAC | CAD | CAF | 180.0° | 179.8° |
| CAQ | CAC | CAD | CAK | 0.1° | 0.1° |
| CAQ | CAC | CAA | H12 | 0.1° | 0.3° |
| CAD | CAC | CAQ | CAR | 179.4° | 49.7° |
| CAC | CAD | CAF | CAK | 180.0° | 180.0° |
| CAC | CAD | CAF | CAI | 179.9° | 180.0° |
| CAC | CAD | CAK | CAL | 179.9° | 180.0° |
| CAC | CAD | CAK | H8 | 0.1° | 0.1° |
| CAD | CAC | CAA | H12 | 180.0° | 180.0° |
| CAQ | CAR | CAS | H3 | 129.5° | 33.9° |
| CAQ | CAR | CAS | H4 | 110.3° | 86.1° |
| CAR | CAS | CAT | H1 | 41.4° | 60.0° |
| CAR | CAS | CAT | H2 | 78.0° | 60.0° |
| CAR | CAS | H3 | H4 | 120.2° | 120.0° |
| CAD | CAF | CAI | CAJ | 179.9° | 179.9° |
| CAD | CAF | CAI | CAM | 0.0° | 0.0° |
| CAF | CAD | CAK | CAL | 0.1° | 0.0° |
| CAF | CAD | CAK | H8 | 179.9° | 180.0° |
| CAI | CAF | CAD | CAK | 0.0° | 0.0° |
| CAF | CAI | CAJ | CAM | 179.9° | 179.9° |
| CAF | CAI | CAJ | CAO | 180.0° | 179.7° |
| CAF | CAI | CAM | CAL | 0.1° | 0.0° |
| CAF | CAI | CAM | CAN | 179.9° | 179.9° |
| CAD | CAK | CAL | H8 | 180.0° | 179.9° |
| CAD | CAK | CAL | CAM | 0.1° | 0.0° |
| CAD | CAK | CAL | H7 | 179.9° | 179.9° |
| CAI | CAJ | CAO | CAP | 0.1° | 0.2° |
| CAJ | CAI | CAM | CAL | 179.9° | 180.0° |
| CAJ | CAI | CAM | CAN | 0.1° | 0.0° |
| CAI | CAJ | CAO | H6 | 180.0° | 179.8° |
| CAI | CAJ | CAH | H9 | 179.9° | 180.0° |
| CAO | CAJ | CAI | CAM | 0.1° | 0.2° |
| CAJ | CAO | CAP | H6 | 180.0° | 179.9° |
| CAJ | CAO | CAP | CAN | 0.0° | 0.0° |
| CAJ | CAO | CAP | H5 | 180.0° | 180.0° |
| CAO | CAJ | CAH | H9 | 0.0° | 0.3° |
| CAI | CAM | CAL | CAK | 0.1° | 0.0° |
| CAI | CAM | CAL | CAN | 180.0° | 180.0° |
| CAI | CAM | CAN | CAP | 0.0° | 0.3° |
| CAI | CAM | CAN | CAU | 179.9° | 180.0° |
| CAI | CAM | CAL | H7 | 179.9° | 180.0° |
| CAO | CAP | CAN | CAM | 0.0° | 0.3° |
| CAO | CAP | CAN | H5 | 180.0° | 180.0° |
| CAO | CAP | CAN | CAU | 179.9° | 180.0° |
| CAK | CAL | CAM | H7 | 180.0° | 179.9° |
| CAK | CAL | CAM | CAN | 179.9° | 179.9° |
| CAL | CAM | CAN | CAP | 180.0° | 179.7° |
| CAL | CAM | CAN | CAU | 0.1° | 0.0° |
| CAM | CAL | CAK | H8 | 179.9° | 179.9° |
| CAM | CAN | CAP | CAU | 179.9° | 179.7° |
| CAM | CAN | CAU | CAV | 179.9° | 130.3° |
| CAM | CAN | CAP | H5 | 180.0° | 179.7° |
| CAN | CAM | CAL | H7 | 0.1° | 0.0° |
| CAP | CAN | CAU | CAV | 0.0° | 49.5° |
| CAN | CAP | CAO | H6 | 180.0° | 179.9° |
| CAN | CAU | CAV | CAW | 12.0° | 172.5° |
| CAU | CAN | CAP | H5 | 0.1° | 0.0° |
| CAU | CAV | CAW | CAX | 64.1° | 57.0° |
| CAU | CAV | CAW | H13 | 176.1° | 176.9° |
| CAU | CAV | CAW | H14 | 55.6° | 63.1° |
| CAV | CAW | CAX | H13 | 119.8° | 119.9° |
| CAV | CAW | CAX | H14 | 119.7° | 120.0° |
| CAV | CAW | CAX | OAY | 28.7° | 180.0° |
| CAV | CAW | H13 | H14 | 120.7° | 120.0° |
| CAV | CAW | CAX | H15 | 148.7° | 60.0° |
| CAV | CAW | CAX | H16 | 91.4° | 60.1° |
| CAW | CAX | OAY | PBA | 175.9° | 180.0° |
| CAW | CAX | OAY | H15 | 120.0° | 120.0° |
| CAW | CAX | OAY | H16 | 120.0° | 120.0° |
| CAX | CAW | H13 | H14 | 120.8° | 120.0° |
| CAW | CAX | H15 | H16 | 119.9° | 120.0° |
| OAY | PBA | OBD | OBB | 128.7° | 120.1° |
| OAY | PBA | OBD | OP3 | 102.5° | 120.0° |
| OAY | PBA | OBB | OP3 | 126.5° | 120.0° |
| PBA | OAY | CAX | H15 | 55.9° | 60.0° |
| PBA | OAY | CAX | H16 | 64.1° | 60.0° |
| OAY | PBA | OBB | H18 | 129.3° | 60.0° |
| OAY | PBA | OP3 | H19 | 109.3° | 180.0° |
| CAX | OAY | PBA | OBD | 111.6° | 55.0° |
| CAX | OAY | PBA | OBB | 22.8° | 65.0° |
| OAY | CAX | CAW | H13 | 91.1° | 60.0° |
| OAY | CAX | CAW | H14 | 148.4° | 60.0° |
| OAY | CAX | H15 | H16 | 119.9° | 120.0° |
| CAX | OAY | PBA | OP3 | 161.5° | 175.0° |
| OBD | PBA | OBB | OP3 | 104.2° | 119.9° |
| OBD | PBA | OBB | H18 | 0.0° | 180.0° |
| OBD | PBA | OP3 | H19 | 0.0° | 60.0° |
| OBB | PBA | OP3 | H19 | 122.2° | 60.0° |
| H1 | CAT | CAS | H3 | 161.4° | 60.1° |
| H1 | CAT | CAS | H4 | 78.5° | 180.0° |
| H1 | CAT | OAZ | H17 | 59.7° | 59.9° |
| H2 | CAT | CAS | H3 | 41.9° | 180.0° |
| H2 | CAT | CAS | H4 | 162.0° | 60.0° |
| H2 | CAT | OAZ | H17 | 59.7° | 60.0° |
| H5 | CAP | CAO | H6 | 0.0° | 0.1° |
| H7 | CAL | CAK | H8 | 0.2° | 0.0° |
| H9 | CAH | CAG | H10 | 0.0° | 0.1° |
| H11 | CAB | CAA | H12 | 0.0° | 0.2° |
| H13 | CAW | CAX | H15 | 29.0° | 59.9° |
| H13 | CAW | CAX | H16 | 148.9° | NaN° |
| H14 | CAW | CAX | H15 | 91.6° | 180.0° |
| H14 | CAW | CAX | H16 | 28.3° | 59.9° |
| H18 | OBB | PBA | OP3 | 104.2° | 60.1° |
