FXR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAA | sing | 1.40Å | 1.41Å | |
| CAB | CAC | doub | 1.36Å | 1.40Å | |
| CAA | CAF | doub | 1.35Å | 1.40Å | |
| CAL | CAC | sing | 1.51Å | 1.54Å | |
| CAC | CAD | sing | 1.41Å | 1.44Å | |
| CAF | NAE | sing | 1.36Å | 1.37Å | |
| CAD | NAE | sing | 1.37Å | 1.31Å | |
| CAD | NAG | doub | 1.33Å | 1.38Å | |
| NAE | CAJ | sing | 1.35Å | 1.39Å | |
| NAG | CAH | sing | 1.34Å | 1.38Å | |
| CAJ | OAK | doub | 1.22Å | 1.41Å | |
| CAJ | CAI | sing | 1.46Å | 1.45Å | |
| CAH | CAI | doub | 1.42Å | 1.39Å | Aromatic |
| CAH | NAM | sing | 1.34Å | 1.38Å | Aromatic |
| CAI | CAP | sing | 1.39Å | 1.44Å | Aromatic |
| NAM | CAN | doub | 1.32Å | 1.33Å | Aromatic |
| CAP | CAO | doub | 1.40Å | 1.41Å | Aromatic |
| CAN | CAO | sing | 1.41Å | 1.42Å | Aromatic |
| CAN | NBA | sing | 1.38Å | 1.45Å | |
| CAO | CAQ | sing | 1.47Å | 1.55Å | |
| CAQ | NAR | sing | 1.35Å | 1.47Å | |
| CAQ | OAS | doub | 1.22Å | 1.19Å | |
| NAR | CAT | sing | 1.47Å | 1.47Å | |
| CAZ | NAY | doub | 1.32Å | 1.34Å | Aromatic |
| CAZ | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| NAY | CAX | sing | 1.32Å | 1.32Å | Aromatic |
| CAT | CAU | sing | 1.51Å | 1.54Å | |
| CAU | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAX | CAW | doub | 1.38Å | 1.40Å | Aromatic |
| CAV | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAP | H7 | sing | 1.08Å | 1.08Å | |
| CAT | H8 | sing | 1.09Å | 1.10Å | |
| CAT | H9 | sing | 1.09Å | 1.10Å | |
| CAV | H10 | sing | 1.08Å | 1.08Å | |
| CAW | H11 | sing | 1.08Å | 1.08Å | |
| CAX | H12 | sing | 1.08Å | 1.08Å | |
| CAZ | H13 | sing | 1.08Å | 1.08Å | |
| NAR | H15 | sing | 0.97Å | 1.00Å | |
| NBA | H16 | sing | 0.97Å | 1.00Å | |
| NBA | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAB | CAC | 118.6° | 119.7° |
| CAB | CAA | CAF | 118.2° | 120.1° |
| CAB | CAA | H1 | 120.9° | 120.0° |
| CAA | CAB | H2 | 120.7° | 120.2° |
| CAB | CAC | CAL | 121.0° | 120.2° |
| CAB | CAC | CAD | 119.6° | 119.6° |
| CAC | CAB | H2 | 120.7° | 120.2° |
| CAA | CAF | NAE | 122.1° | 120.8° |
| CAF | CAA | H1 | 120.9° | 119.9° |
| CAA | CAF | H3 | 118.9° | 119.6° |
| CAL | CAC | CAD | 119.4° | 120.2° |
| CAC | CAL | H4 | 109.5° | 109.5° |
| CAC | CAL | H5 | 109.5° | 109.5° |
| CAC | CAL | H6 | 109.5° | 109.5° |
| CAC | CAD | NAE | 120.3° | 119.2° |
| CAC | CAD | NAG | 117.5° | 118.5° |
| CAF | NAE | CAD | 121.1° | 120.6° |
| CAF | NAE | CAJ | 117.6° | 119.0° |
| NAE | CAF | H3 | 119.0° | 119.6° |
| NAE | CAD | NAG | 122.1° | 122.3° |
| CAD | NAE | CAJ | 121.3° | 120.4° |
| CAD | NAG | CAH | 120.1° | 122.2° |
| NAE | CAJ | OAK | 120.3° | 121.0° |
| NAE | CAJ | CAI | 118.3° | 117.9° |
| NAG | CAH | CAI | 119.6° | 118.9° |
| NAG | CAH | NAM | 118.7° | 121.1° |
| OAK | CAJ | CAI | 121.4° | 121.1° |
| CAJ | CAI | CAH | 118.5° | 118.4° |
| CAJ | CAI | CAP | 122.7° | 121.8° |
| CAI | CAH | NAM | 121.7° | 120.1° |
| CAH | CAI | CAP | 118.9° | 119.8° |
| CAH | NAM | CAN | 120.3° | 121.6° |
| CAI | CAP | CAO | 118.2° | 118.1° |
| CAI | CAP | H7 | 120.9° | 121.0° |
| NAM | CAN | CAO | 121.7° | 121.4° |
| NAM | CAN | NBA | 118.9° | 119.3° |
| CAP | CAO | CAN | 119.2° | 119.1° |
| CAP | CAO | CAQ | 121.1° | 120.4° |
| CAO | CAP | H7 | 120.9° | 121.0° |
| CAO | CAN | NBA | 119.4° | 119.3° |
| CAN | CAO | CAQ | 119.7° | 120.4° |
| CAN | NBA | H16 | 109.5° | 120.0° |
| CAN | NBA | H17 | 109.4° | 120.0° |
| CAO | CAQ | NAR | 120.9° | 120.0° |
| CAO | CAQ | OAS | 119.0° | 120.0° |
| NAR | CAQ | OAS | 120.1° | 120.0° |
| CAQ | NAR | CAT | 120.4° | 120.0° |
| CAQ | NAR | H15 | 119.8° | 120.0° |
| NAR | CAT | CAU | 115.5° | 109.4° |
| NAR | CAT | H8 | 107.9° | 109.5° |
| NAR | CAT | H9 | 108.0° | 109.4° |
| CAT | NAR | H15 | 119.8° | 120.0° |
| NAY | CAZ | CAU | 121.1° | 120.8° |
| CAZ | NAY | CAX | 121.9° | 121.7° |
| NAY | CAZ | H13 | 119.4° | 119.6° |
| CAZ | CAU | CAT | 122.3° | 120.4° |
| CAZ | CAU | CAV | 118.5° | 119.2° |
| CAU | CAZ | H13 | 119.4° | 119.6° |
| NAY | CAX | CAW | 120.1° | 120.7° |
| NAY | CAX | H12 | 120.0° | 119.7° |
| CAT | CAU | CAV | 119.3° | 120.4° |
| CAU | CAT | H8 | 107.9° | 109.5° |
| CAU | CAT | H9 | 108.0° | 109.5° |
| CAU | CAV | CAW | 118.5° | 118.4° |
| CAU | CAV | H10 | 120.8° | 120.8° |
| CAX | CAW | CAV | 119.9° | 119.2° |
| CAX | CAW | H11 | 120.1° | 120.4° |
| CAW | CAX | H12 | 120.0° | 119.6° |
| CAW | CAV | H10 | 120.7° | 120.8° |
| CAV | CAW | H11 | 120.1° | 120.4° |
| H4 | CAL | H5 | 109.5° | 109.5° |
| H4 | CAL | H6 | 109.5° | 109.4° |
| H5 | CAL | H6 | 109.5° | 109.5° |
| H8 | CAT | H9 | 109.5° | 109.5° |
| H16 | NBA | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAB | CAC | H2 | 180.0° | 179.9° |
| CAB | CAA | CAF | H1 | 180.0° | 179.7° |
| CAA | CAB | CAC | CAL | 179.7° | 180.0° |
| CAA | CAB | CAC | CAD | 0.0° | 0.0° |
| CAB | CAA | CAF | NAE | 0.0° | 0.1° |
| CAB | CAA | CAF | H3 | 180.0° | 179.7° |
| CAC | CAB | CAA | CAF | 0.1° | 0.0° |
| CAB | CAC | CAL | CAD | 179.6° | 180.0° |
| CAB | CAC | CAD | NAE | 0.2° | 0.0° |
| CAB | CAC | CAD | NAG | 179.4° | 180.0° |
| CAC | CAB | CAA | H1 | 179.9° | 179.7° |
| CAB | CAC | CAL | H4 | 180.0° | 0.0° |
| CAB | CAC | CAL | H5 | 60.0° | 120.0° |
| CAB | CAC | CAL | H6 | 60.0° | 120.0° |
| CAA | CAF | NAE | H3 | 180.0° | 179.8° |
| CAA | CAF | NAE | CAD | 0.1° | 0.1° |
| CAA | CAF | NAE | CAJ | 179.4° | 180.0° |
| CAF | CAA | CAB | H2 | 179.9° | 180.0° |
| CAL | CAC | CAD | NAE | 179.8° | 180.0° |
| CAL | CAC | CAD | NAG | 0.2° | 0.0° |
| CAL | CAC | CAB | H2 | 0.3° | 0.1° |
| CAC | CAL | H4 | H5 | 120.0° | 120.0° |
| CAC | CAL | H4 | H6 | 120.0° | 120.0° |
| CAC | CAL | H5 | H6 | 120.0° | 120.0° |
| CAC | CAD | NAE | CAF | 0.3° | 0.0° |
| CAC | CAD | NAE | NAG | 179.6° | 180.0° |
| CAC | CAD | NAE | CAJ | 179.4° | 180.0° |
| CAC | CAD | NAG | CAH | 180.0° | 180.0° |
| CAD | CAC | CAB | H2 | 180.0° | 180.0° |
| CAD | CAC | CAL | H4 | 0.3° | 180.0° |
| CAD | CAC | CAL | H5 | 119.6° | 60.0° |
| CAD | CAC | CAL | H6 | 120.3° | 60.0° |
| CAF | NAE | CAD | CAJ | 179.2° | 179.9° |
| CAF | NAE | CAD | NAG | 179.4° | 180.0° |
| CAF | NAE | CAJ | OAK | 0.5° | 0.1° |
| CAF | NAE | CAJ | CAI | 179.7° | 179.9° |
| NAE | CAF | CAA | H1 | 180.0° | 179.8° |
| NAE | CAD | NAG | CAH | 0.4° | 0.0° |
| CAD | NAE | CAJ | OAK | 179.7° | 180.0° |
| CAD | NAE | CAJ | CAI | 0.5° | 0.0° |
| CAD | NAE | CAF | H3 | 179.9° | 179.7° |
| NAG | CAD | NAE | CAJ | 0.2° | 0.0° |
| CAD | NAG | CAH | CAI | 0.6° | 0.0° |
| CAD | NAG | CAH | NAM | 179.3° | 180.0° |
| NAE | CAJ | OAK | CAI | 179.8° | 180.0° |
| NAE | CAJ | CAI | CAH | 0.3° | 0.0° |
| NAE | CAJ | CAI | CAP | 179.1° | 179.9° |
| CAJ | NAE | CAF | H3 | 0.6° | 0.2° |
| NAG | CAH | CAI | CAJ | 0.3° | 0.0° |
| NAG | CAH | CAI | NAM | 179.9° | 179.9° |
| NAG | CAH | CAI | CAP | 179.7° | 179.9° |
| NAG | CAH | NAM | CAN | 179.8° | 179.9° |
| OAK | CAJ | CAI | CAH | 180.0° | 180.0° |
| OAK | CAJ | CAI | CAP | 0.6° | 0.1° |
| CAJ | CAI | CAH | CAP | 179.4° | 179.9° |
| CAJ | CAI | CAH | NAM | 179.6° | 180.0° |
| CAJ | CAI | CAP | CAO | 179.9° | 180.0° |
| CAJ | CAI | CAP | H7 | 0.1° | 0.1° |
| CAI | CAH | NAM | CAN | 0.1° | 0.0° |
| CAH | CAI | CAP | CAO | 0.5° | 0.0° |
| CAH | CAI | CAP | H7 | 179.5° | 179.9° |
| NAM | CAH | CAI | CAP | 0.2° | 0.0° |
| CAH | NAM | CAN | CAO | 0.3° | 0.0° |
| CAH | NAM | CAN | NBA | 179.3° | 180.0° |
| CAI | CAP | CAO | H7 | 180.0° | 179.9° |
| CAI | CAP | CAO | CAN | 0.7° | 0.0° |
| CAI | CAP | CAO | CAQ | 179.9° | 180.0° |
| NAM | CAN | CAO | CAP | 0.6° | 0.0° |
| NAM | CAN | CAO | NBA | 179.0° | 180.0° |
| NAM | CAN | CAO | CAQ | 179.8° | 180.0° |
| NAM | CAN | NBA | H16 | 0.0° | 174.4° |
| NAM | CAN | NBA | H17 | 120.0° | 5.6° |
| CAP | CAO | CAN | CAQ | 179.2° | 179.9° |
| CAP | CAO | CAN | NBA | 179.6° | 180.0° |
| CAP | CAO | CAQ | NAR | 30.7° | 6.0° |
| CAP | CAO | CAQ | OAS | 150.3° | 174.1° |
| CAN | CAO | CAQ | NAR | 148.5° | 174.0° |
| CAN | CAO | CAQ | OAS | 30.5° | 6.0° |
| CAN | CAO | CAP | H7 | 179.3° | 179.9° |
| CAO | CAN | NBA | H16 | 179.0° | 5.6° |
| CAO | CAN | NBA | H17 | 60.9° | 174.4° |
| NBA | CAN | CAO | CAQ | 1.2° | 0.1° |
| CAN | NBA | H16 | H17 | 120.0° | 180.0° |
| CAO | CAQ | NAR | OAS | 179.0° | 180.0° |
| CAO | CAQ | NAR | CAT | 177.9° | 180.0° |
| CAQ | CAO | CAP | H7 | 0.1° | 0.1° |
| CAO | CAQ | NAR | H15 | 2.1° | 0.1° |
| CAQ | NAR | CAT | H15 | 180.0° | 179.9° |
| CAQ | NAR | CAT | CAU | 91.8° | 180.0° |
| CAQ | NAR | CAT | H8 | 29.0° | 60.0° |
| CAQ | NAR | CAT | H9 | 147.3° | 60.1° |
| OAS | CAQ | NAR | CAT | 1.1° | 0.1° |
| OAS | CAQ | NAR | H15 | 178.9° | 180.0° |
| NAR | CAT | CAU | CAZ | 16.9° | 90.4° |
| NAR | CAT | CAU | H8 | 120.8° | 120.0° |
| NAR | CAT | CAU | H9 | 120.9° | 119.9° |
| NAR | CAT | CAU | CAV | 163.6° | 90.0° |
| NAR | CAT | H8 | H9 | 117.3° | 120.0° |
| NAY | CAZ | CAU | H13 | 180.0° | 179.3° |
| NAY | CAZ | CAU | CAT | 179.5° | 179.7° |
| NAY | CAZ | CAU | CAV | 0.1° | 0.6° |
| CAZ | NAY | CAX | CAW | 0.1° | 0.4° |
| CAZ | NAY | CAX | H12 | 179.9° | 179.7° |
| CAU | CAZ | NAY | CAX | 0.2° | 0.7° |
| CAZ | CAU | CAT | CAV | 179.5° | 179.7° |
| CAZ | CAU | CAV | CAW | 0.2° | 0.3° |
| CAZ | CAU | CAT | H8 | 104.0° | 29.7° |
| CAZ | CAU | CAT | H9 | 137.8° | 149.7° |
| CAZ | CAU | CAV | H10 | 179.8° | 179.7° |
| NAY | CAX | CAW | H12 | 180.0° | 179.9° |
| NAY | CAX | CAW | CAV | 0.2° | 0.0° |
| NAY | CAX | CAW | H11 | 179.8° | 180.0° |
| CAX | NAY | CAZ | H13 | 179.8° | 180.0° |
| CAT | CAU | CAV | CAW | 179.3° | 180.0° |
| CAU | CAT | H8 | H9 | 117.3° | 120.0° |
| CAT | CAU | CAV | H10 | 0.7° | 0.0° |
| CAT | CAU | CAZ | H13 | 0.5° | 0.4° |
| CAU | CAT | NAR | H15 | 88.1° | 0.1° |
| CAU | CAV | CAW | CAX | 0.3° | 0.0° |
| CAU | CAV | CAW | H10 | 180.0° | 180.0° |
| CAV | CAU | CAT | H8 | 75.5° | 150.0° |
| CAV | CAU | CAT | H9 | 42.8° | 30.0° |
| CAU | CAV | CAW | H11 | 179.7° | 180.0° |
| CAV | CAU | CAZ | H13 | 179.9° | 180.0° |
| CAX | CAW | CAV | H11 | 180.0° | 180.0° |
| CAX | CAW | CAV | H10 | 179.7° | 180.0° |
| CAV | CAW | CAX | H12 | 179.8° | 180.0° |
| H1 | CAA | CAB | H2 | 0.1° | 0.3° |
| H1 | CAA | CAF | H3 | 0.0° | 0.0° |
| H4 | CAL | H5 | H6 | 120.0° | 120.0° |
| H8 | CAT | NAR | H15 | 151.0° | 119.9° |
| H9 | CAT | NAR | H15 | 32.7° | 120.0° |
| H10 | CAV | CAW | H11 | 0.3° | 0.0° |
| H11 | CAW | CAX | H12 | 0.2° | 0.0° |
