YPF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBD | PBA | doub | 1.48Å | 1.61Å | |
| OBB | PBA | sing | 1.61Å | 1.48Å | |
| PBA | OAY | sing | 1.61Å | 1.60Å | |
| OAY | CAX | sing | 1.43Å | 1.43Å | |
| CAX | CAW | sing | 1.53Å | 1.53Å | |
| CAW | CAV | sing | 1.47Å | 1.47Å | |
| CAV | CAU | trip | 1.17Å | 1.25Å | |
| CAU | CAN | sing | 1.43Å | 1.42Å | |
| CAP | CAN | doub | 1.40Å | 1.39Å | Aromatic |
| CAP | CAO | sing | 1.36Å | 1.39Å | Aromatic |
| CAN | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | CAJ | doub | 1.40Å | 1.39Å | Aromatic |
| CAM | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.41Å | 1.39Å | Aromatic |
| CAJ | CAH | sing | 1.41Å | 1.39Å | Aromatic |
| CAI | CAF | sing | 1.47Å | 1.38Å | Aromatic |
| CAH | CAG | doub | 1.35Å | 1.39Å | Aromatic |
| CAF | CAD | doub | 1.39Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.41Å | 1.39Å | Aromatic |
| CAG | CAE | sing | 1.41Å | 1.39Å | Aromatic |
| CAD | CAC | sing | 1.39Å | 1.38Å | Aromatic |
| CAE | CAB | doub | 1.40Å | 1.39Å | Aromatic |
| CAC | CAQ | sing | 1.43Å | 1.40Å | |
| CAC | CAA | doub | 1.40Å | 1.39Å | Aromatic |
| OAZ | CAT | sing | 1.43Å | 1.43Å | |
| CAT | CAS | sing | 1.53Å | 1.53Å | |
| CAB | CAA | sing | 1.36Å | 1.40Å | Aromatic |
| CAQ | CAR | trip | 1.17Å | 1.08Å | |
| CAR | CAS | sing | 1.47Å | 1.43Å | |
| PBA | O1 | sing | 1.61Å | 1.58Å | |
| 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 | |
| CAM | H7 | sing | 1.08Å | 1.08Å | |
| CAD | 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 | |
| O1 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBD | PBA | OBB | 113.4° | 109.5° |
| OBD | PBA | OAY | 107.6° | 109.5° |
| OBD | PBA | O1 | 127.4° | 109.5° |
| OBB | PBA | OAY | 110.6° | 109.4° |
| OBB | PBA | O1 | 93.5° | 109.5° |
| PBA | OBB | H18 | 109.5° | 114.0° |
| PBA | OAY | CAX | 117.5° | 123.0° |
| OAY | PBA | O1 | 103.1° | 109.5° |
| OAY | CAX | CAW | 110.2° | 109.5° |
| OAY | CAX | H15 | 109.3° | 109.5° |
| OAY | CAX | H16 | 109.3° | 109.5° |
| CAX | CAW | CAV | 109.5° | 109.5° |
| CAX | CAW | H13 | 109.5° | 109.5° |
| CAX | CAW | H14 | 109.5° | 109.5° |
| CAW | CAX | H15 | 109.3° | 109.5° |
| CAW | CAX | H16 | 109.3° | 109.5° |
| CAW | CAV | CAU | 179.5° | 180.0° |
| CAV | CAW | H13 | 109.5° | 109.5° |
| CAV | CAW | H14 | 109.5° | 109.5° |
| CAV | CAU | CAN | 178.8° | 180.0° |
| CAU | CAN | CAP | 119.6° | 119.9° |
| CAU | CAN | CAM | 120.5° | 119.8° |
| CAN | CAP | CAO | 120.3° | 120.8° |
| CAP | CAN | CAM | 120.0° | 120.3° |
| CAN | CAP | H5 | 119.9° | 119.6° |
| CAP | CAO | CAJ | 119.9° | 120.1° |
| CAO | CAP | H5 | 119.8° | 119.6° |
| CAP | CAO | H6 | 120.1° | 120.0° |
| CAN | CAM | CAI | 119.5° | 119.5° |
| CAN | CAM | H7 | 120.3° | 120.3° |
| CAO | CAJ | CAI | 119.6° | 119.5° |
| CAO | CAJ | CAH | 120.4° | 120.8° |
| CAJ | CAO | H6 | 120.1° | 119.9° |
| CAM | CAI | CAJ | 120.9° | 119.9° |
| CAM | CAI | CAF | 119.3° | 121.3° |
| CAI | CAM | H7 | 120.3° | 120.3° |
| CAI | CAJ | CAH | 120.0° | 119.7° |
| CAJ | CAI | CAF | 119.9° | 118.8° |
| CAJ | CAH | CAG | 119.9° | 121.6° |
| CAJ | CAH | H9 | 120.0° | 119.2° |
| CAI | CAF | CAD | 118.7° | 121.4° |
| CAI | CAF | CAE | 120.5° | 118.7° |
| CAH | CAG | CAE | 120.0° | 121.5° |
| CAG | CAH | H9 | 120.0° | 119.2° |
| CAH | CAG | H10 | 120.0° | 119.3° |
| CAD | CAF | CAE | 120.7° | 119.9° |
| CAF | CAD | CAC | 119.8° | 119.5° |
| CAF | CAD | H8 | 120.1° | 120.2° |
| CAF | CAE | CAG | 119.7° | 119.8° |
| CAF | CAE | CAB | 119.5° | 119.4° |
| CAG | CAE | CAB | 120.8° | 120.8° |
| CAE | CAG | H10 | 120.0° | 119.3° |
| CAD | CAC | CAQ | 117.6° | 119.9° |
| CAD | CAC | CAA | 120.1° | 120.3° |
| CAC | CAD | H8 | 120.1° | 120.3° |
| CAE | CAB | CAA | 119.9° | 120.1° |
| CAE | CAB | H11 | 120.0° | 120.0° |
| CAQ | CAC | CAA | 122.3° | 119.9° |
| CAC | CAQ | CAR | 177.3° | 180.0° |
| CAC | CAA | CAB | 119.9° | 120.8° |
| CAC | CAA | H12 | 120.1° | 119.6° |
| OAZ | CAT | CAS | 109.1° | 109.5° |
| OAZ | CAT | H1 | 109.6° | 109.5° |
| OAZ | CAT | H2 | 109.6° | 109.5° |
| CAT | OAZ | H17 | 109.5° | 113.9° |
| CAT | CAS | CAR | 108.3° | 109.5° |
| CAS | CAT | H1 | 109.5° | 109.5° |
| CAS | CAT | H2 | 109.6° | 109.5° |
| CAT | CAS | H3 | 109.8° | 109.5° |
| CAT | CAS | H4 | 109.7° | 109.4° |
| CAA | CAB | H11 | 120.0° | 119.9° |
| CAB | CAA | H12 | 120.0° | 119.6° |
| CAQ | CAR | CAS | 178.3° | 180.0° |
| CAR | CAS | H3 | 109.7° | 109.5° |
| CAR | CAS | H4 | 109.7° | 109.5° |
| PBA | O1 | H19 | 109.5° | 114.0° |
| H1 | CAT | H2 | 109.5° | 109.4° |
| H3 | CAS | H4 | 109.5° | 109.5° |
| H13 | CAW | H14 | 109.5° | 109.4° |
| H15 | CAX | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBD | PBA | OBB | OAY | 121.0° | 120.0° |
| OBD | PBA | OBB | O1 | 133.6° | 120.0° |
| OBD | PBA | OAY | O1 | 136.8° | 120.0° |
| OBD | PBA | OAY | CAX | 173.1° | 54.9° |
| OBD | PBA | OBB | H18 | 0.0° | 180.0° |
| OBD | PBA | O1 | H19 | 0.0° | 60.0° |
| OBB | PBA | OAY | O1 | 98.9° | 120.0° |
| OBB | PBA | OAY | CAX | 48.8° | 65.0° |
| OBB | PBA | O1 | H19 | 123.2° | 60.0° |
| PBA | OAY | CAX | CAW | 166.2° | 180.0° |
| PBA | OAY | CAX | H15 | 73.7° | 59.9° |
| PBA | OAY | CAX | H16 | 46.1° | 60.0° |
| OAY | PBA | OBB | H18 | 121.0° | 60.0° |
| OAY | PBA | O1 | H19 | 124.7° | 180.0° |
| OAY | CAX | CAW | H15 | 120.1° | 120.0° |
| OAY | CAX | CAW | H16 | 120.1° | 120.0° |
| OAY | CAX | CAW | CAV | 66.8° | 180.0° |
| CAX | OAY | PBA | O1 | 50.1° | 175.0° |
| OAY | CAX | CAW | H13 | 53.2° | 60.0° |
| OAY | CAX | CAW | H14 | 173.2° | 59.9° |
| OAY | CAX | H15 | H16 | 119.7° | 120.0° |
| CAX | CAW | CAV | H13 | 120.0° | 120.0° |
| CAX | CAW | CAV | H14 | 120.0° | 120.0° |
| CAX | CAW | CAV | CAU | 53.5° | 29.7° |
| CAX | CAW | H13 | H14 | 120.0° | 120.0° |
| CAW | CAX | H15 | H16 | 119.6° | 120.0° |
| CAW | CAV | CAU | CAN | 8.7° | 145.6° |
| CAV | CAW | H13 | H14 | 120.0° | 120.0° |
| CAV | CAW | CAX | H15 | 173.0° | 60.0° |
| CAV | CAW | CAX | H16 | 53.3° | 60.0° |
| CAV | CAU | CAN | CAP | 9.5° | 55.6° |
| CAV | CAU | CAN | CAM | 170.5° | 124.6° |
| CAU | CAV | CAW | H13 | 66.5° | 90.3° |
| CAU | CAV | CAW | H14 | 173.5° | 149.7° |
| CAU | CAN | CAP | CAM | 180.0° | 179.8° |
| CAU | CAN | CAP | CAO | 179.6° | 180.0° |
| CAU | CAN | CAM | CAI | 179.9° | 180.0° |
| CAU | CAN | CAP | H5 | 0.3° | 0.0° |
| CAU | CAN | CAM | H7 | 0.1° | 0.0° |
| CAN | CAP | CAO | H5 | 180.0° | 180.0° |
| CAN | CAP | CAO | CAJ | 0.6° | 0.0° |
| CAP | CAN | CAM | CAI | 0.1° | 0.2° |
| CAN | CAP | CAO | H6 | 179.5° | 180.0° |
| CAP | CAN | CAM | H7 | 179.9° | 179.7° |
| CAO | CAP | CAN | CAM | 0.3° | 0.2° |
| CAP | CAO | CAJ | H6 | 180.0° | 180.0° |
| CAP | CAO | CAJ | CAI | 0.5° | 0.2° |
| CAP | CAO | CAJ | CAH | 179.8° | 180.0° |
| CAN | CAM | CAI | H7 | 180.0° | 179.9° |
| CAN | CAM | CAI | CAJ | 0.1° | 0.0° |
| CAN | CAM | CAI | CAF | 180.0° | 180.0° |
| CAM | CAN | CAP | H5 | 179.7° | 179.8° |
| CAO | CAJ | CAI | CAM | 0.3° | 0.2° |
| CAO | CAJ | CAI | CAH | 179.7° | 179.8° |
| CAO | CAJ | CAI | CAF | 179.8° | 179.7° |
| CAO | CAJ | CAH | CAG | 179.6° | 180.0° |
| CAJ | CAO | CAP | H5 | 179.5° | 180.0° |
| CAO | CAJ | CAH | H9 | 0.4° | 0.0° |
| CAM | CAI | CAJ | CAF | 179.9° | 180.0° |
| CAM | CAI | CAJ | CAH | 180.0° | 180.0° |
| CAM | CAI | CAF | CAD | 0.3° | 0.6° |
| CAM | CAI | CAF | CAE | 180.0° | 179.5° |
| CAI | CAJ | CAH | CAG | 0.1° | 0.2° |
| CAJ | CAI | CAF | CAD | 179.6° | 179.4° |
| CAJ | CAI | CAF | CAE | 0.1° | 0.6° |
| CAI | CAJ | CAO | H6 | 179.5° | 179.7° |
| CAJ | CAI | CAM | H7 | 179.9° | 180.0° |
| CAI | CAJ | CAH | H9 | 180.0° | 179.7° |
| CAH | CAJ | CAI | CAF | 0.1° | 0.0° |
| CAJ | CAH | CAG | H9 | 180.0° | 180.0° |
| CAJ | CAH | CAG | CAE | 0.3° | 0.1° |
| CAH | CAJ | CAO | H6 | 0.2° | 0.0° |
| CAJ | CAH | CAG | H10 | 179.7° | 180.0° |
| CAI | CAF | CAD | CAE | 179.7° | 180.0° |
| CAI | CAF | CAE | CAG | 0.2° | 0.9° |
| CAI | CAF | CAD | CAC | 179.9° | 180.0° |
| CAI | CAF | CAE | CAB | 179.8° | 180.0° |
| CAF | CAI | CAM | H7 | 0.0° | 0.0° |
| CAI | CAF | CAD | H8 | 0.1° | 0.0° |
| CAH | CAG | CAE | CAF | 0.4° | 0.6° |
| CAH | CAG | CAE | H10 | 180.0° | 179.9° |
| CAH | CAG | CAE | CAB | 179.6° | 179.8° |
| CAD | CAF | CAE | CAG | 179.9° | 179.1° |
| CAF | CAD | CAC | H8 | 180.0° | 180.0° |
| CAD | CAF | CAE | CAB | 0.1° | 0.0° |
| CAF | CAD | CAC | CAQ | 179.7° | 180.0° |
| CAF | CAD | CAC | CAA | 0.0° | 0.0° |
| CAF | CAE | CAG | CAB | 180.0° | 179.1° |
| CAE | CAF | CAD | CAC | 0.2° | 0.0° |
| CAF | CAE | CAB | CAA | 0.2° | 0.0° |
| CAE | CAF | CAD | H8 | 179.8° | 180.0° |
| CAF | CAE | CAG | H10 | 179.6° | 179.5° |
| CAF | CAE | CAB | H11 | 179.8° | 180.0° |
| CAG | CAE | CAB | CAA | 179.9° | 179.1° |
| CAE | CAG | CAH | H9 | 179.7° | 180.0° |
| CAG | CAE | CAB | H11 | 0.2° | 0.9° |
| CAD | CAC | CAQ | CAA | 179.7° | 180.0° |
| CAD | CAC | CAA | CAB | 0.2° | 0.0° |
| CAD | CAC | CAQ | CAR | 1.8° | 43.0° |
| CAD | CAC | CAA | H12 | 179.8° | 180.0° |
| CAE | CAB | CAA | CAC | 0.4° | 0.0° |
| CAE | CAB | CAA | H11 | 180.0° | 180.0° |
| CAB | CAE | CAG | H10 | 0.4° | 0.3° |
| CAE | CAB | CAA | H12 | 179.7° | 179.9° |
| CAQ | CAC | CAA | CAB | 180.0° | 180.0° |
| CAC | CAQ | CAR | CAS | 4.2° | 92.6° |
| CAQ | CAC | CAD | H8 | 0.3° | 0.0° |
| CAQ | CAC | CAA | H12 | 0.0° | 0.0° |
| CAC | CAA | CAB | H12 | 180.0° | 179.9° |
| CAA | CAC | CAQ | CAR | 178.4° | 137.0° |
| CAA | CAC | CAD | H8 | 179.9° | 180.0° |
| CAC | CAA | CAB | H11 | 179.6° | 180.0° |
| OAZ | CAT | CAS | H1 | 120.0° | 120.0° |
| OAZ | CAT | CAS | H2 | 120.0° | 120.0° |
| OAZ | CAT | CAS | CAR | 143.4° | 180.0° |
| OAZ | CAT | H1 | H2 | 120.2° | 120.0° |
| OAZ | CAT | CAS | H3 | 96.8° | 60.0° |
| OAZ | CAT | CAS | H4 | 23.6° | 60.0° |
| CAT | CAS | CAR | CAQ | 20.7° | 44.4° |
| CAT | CAS | CAR | H3 | 119.8° | 120.0° |
| CAT | CAS | CAR | H4 | 119.8° | 119.9° |
| CAS | CAT | H1 | H2 | 120.1° | 120.0° |
| CAT | CAS | H3 | H4 | 120.5° | 120.0° |
| CAS | CAT | OAZ | H17 | 180.0° | 180.0° |
| CAQ | CAR | CAS | H3 | 140.5° | 75.6° |
| CAQ | CAR | CAS | H4 | 99.1° | 164.4° |
| CAR | CAS | CAT | H1 | 23.4° | 60.0° |
| CAR | CAS | CAT | H2 | 96.7° | 60.0° |
| CAR | CAS | H3 | H4 | 120.5° | 120.0° |
| O1 | PBA | OBB | H18 | 133.6° | 60.0° |
| H1 | CAT | CAS | H3 | 143.2° | 60.0° |
| H1 | CAT | CAS | H4 | 96.4° | 180.0° |
| H1 | CAT | OAZ | H17 | 60.1° | 60.0° |
| H2 | CAT | CAS | H3 | 23.1° | 180.0° |
| H2 | CAT | CAS | H4 | 143.5° | 60.0° |
| H2 | CAT | OAZ | H17 | 60.0° | 60.0° |
| H5 | CAP | CAO | H6 | 0.5° | 0.1° |
| H9 | CAH | CAG | H10 | 0.3° | 0.1° |
| H11 | CAB | CAA | H12 | 0.4° | 0.1° |
| H13 | CAW | CAX | H15 | 66.9° | 60.0° |
| H13 | CAW | CAX | H16 | 173.3° | 180.0° |
| H14 | CAW | CAX | H15 | 53.0° | 179.9° |
| H14 | CAW | CAX | H16 | 66.7° | 60.1° |
