UL1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAJ | sing | 1.43Å | 1.44Å | |
| OAJ | CAN | sing | 1.36Å | 1.37Å | |
| CAN | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| OAK | CAO | sing | 1.36Å | 1.36Å | |
| OAK | CAB | sing | 1.43Å | 1.40Å | |
| CAG | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAO | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAM | doub | 1.40Å | 1.39Å | Aromatic |
| CAH | CAM | sing | 1.40Å | 1.40Å | Aromatic |
| CAM | CAE | sing | 1.47Å | 1.41Å | |
| CAE | CAR | doub | 1.36Å | 1.40Å | |
| CAR | SAL | sing | 1.77Å | 1.70Å | |
| CAR | CAP | sing | 1.47Å | 1.41Å | |
| SAL | CAQ | sing | 1.77Å | 1.68Å | |
| CAP | OAC | doub | 1.22Å | 1.22Å | |
| CAP | NAI | sing | 1.32Å | 1.36Å | |
| CAQ | NAI | sing | 1.34Å | 1.33Å | |
| CAQ | SAD | doub | 1.71Å | 1.66Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å | |
| NAI | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAJ | CAN | 114.6° | 117.0° |
| OAJ | CAA | H1 | 109.5° | 109.5° |
| OAJ | CAA | H2 | 109.5° | 109.5° |
| OAJ | CAA | H3 | 109.5° | 109.4° |
| OAJ | CAN | CAG | 121.4° | 119.9° |
| OAJ | CAN | CAO | 118.8° | 119.9° |
| CAG | CAN | CAO | 119.7° | 120.3° |
| CAN | CAG | CAF | 119.9° | 120.2° |
| CAN | CAG | H9 | 120.0° | 119.9° |
| CAN | CAO | OAK | 114.9° | 120.0° |
| CAN | CAO | CAH | 120.5° | 120.0° |
| CAO | OAK | CAB | 114.4° | 117.0° |
| OAK | CAO | CAH | 124.5° | 120.0° |
| OAK | CAB | H4 | 109.5° | 109.5° |
| OAK | CAB | H5 | 109.5° | 109.5° |
| OAK | CAB | H6 | 109.5° | 109.4° |
| CAG | CAF | CAM | 121.0° | 120.0° |
| CAG | CAF | H8 | 119.5° | 120.0° |
| CAF | CAG | H9 | 120.1° | 119.9° |
| CAO | CAH | CAM | 119.8° | 119.9° |
| CAO | CAH | H10 | 120.1° | 120.1° |
| CAF | CAM | CAH | 118.8° | 119.8° |
| CAF | CAM | CAE | 115.8° | 120.1° |
| CAM | CAF | H8 | 119.5° | 120.0° |
| CAH | CAM | CAE | 125.3° | 120.1° |
| CAM | CAH | H10 | 120.1° | 120.1° |
| CAM | CAE | CAR | 129.9° | 120.0° |
| CAM | CAE | H7 | 115.1° | 120.0° |
| CAE | CAR | SAL | 129.2° | 128.0° |
| CAE | CAR | CAP | 125.5° | 128.0° |
| CAR | CAE | H7 | 115.0° | 120.0° |
| SAL | CAR | CAP | 105.0° | 104.1° |
| CAR | SAL | CAQ | 94.4° | 94.6° |
| CAR | CAP | OAC | 121.9° | 122.5° |
| CAR | CAP | NAI | 117.0° | 114.9° |
| SAL | CAQ | NAI | 112.6° | 106.9° |
| SAL | CAQ | SAD | 119.4° | 126.6° |
| OAC | CAP | NAI | 120.9° | 122.5° |
| CAP | NAI | CAQ | 110.8° | 119.5° |
| CAP | NAI | H11 | 124.6° | 120.2° |
| NAI | CAQ | SAD | 128.0° | 126.6° |
| CAQ | NAI | H11 | 124.6° | 120.3° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAB | H5 | 109.4° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAJ | CAN | CAG | 21.2° | 0.1° |
| CAA | OAJ | CAN | CAO | 154.8° | 179.9° |
| OAJ | CAA | H1 | H2 | 120.0° | 120.0° |
| OAJ | CAA | H1 | H3 | 120.0° | 120.0° |
| OAJ | CAA | H2 | H3 | 120.0° | 119.9° |
| OAJ | CAN | CAG | CAO | 175.9° | 179.9° |
| OAJ | CAN | CAO | OAK | 2.6° | 0.1° |
| OAJ | CAN | CAG | CAF | 179.3° | 179.9° |
| OAJ | CAN | CAO | CAH | 178.6° | 179.6° |
| CAN | OAJ | CAA | H1 | 180.0° | 180.0° |
| CAN | OAJ | CAA | H2 | 60.0° | 60.0° |
| CAN | OAJ | CAA | H3 | 60.0° | 59.9° |
| OAJ | CAN | CAG | H9 | 0.7° | 0.1° |
| CAG | CAN | CAO | OAK | 178.6° | 180.0° |
| CAN | CAG | CAF | H9 | 180.0° | 180.0° |
| CAG | CAN | CAO | CAH | 5.4° | 0.2° |
| CAN | CAG | CAF | CAM | 1.7° | 0.0° |
| CAN | CAG | CAF | H8 | 178.3° | 179.6° |
| CAN | CAO | OAK | CAH | 175.8° | 179.8° |
| CAN | CAO | OAK | CAB | 156.9° | 180.0° |
| CAO | CAN | CAG | CAF | 3.4° | 0.1° |
| CAN | CAO | CAH | CAM | 5.8° | 0.5° |
| CAO | CAN | CAG | H9 | 176.6° | 180.0° |
| CAN | CAO | CAH | H10 | 174.2° | 179.9° |
| OAK | CAO | CAH | CAM | 178.7° | 179.7° |
| CAO | OAK | CAB | H4 | 180.0° | 60.0° |
| CAO | OAK | CAB | H5 | 60.0° | 180.0° |
| CAO | OAK | CAB | H6 | 60.0° | 60.0° |
| OAK | CAO | CAH | H10 | 1.3° | 0.3° |
| CAB | OAK | CAO | CAH | 18.9° | 0.2° |
| OAK | CAB | H4 | H5 | 120.0° | 120.0° |
| OAK | CAB | H4 | H6 | 120.0° | 120.0° |
| OAK | CAB | H5 | H6 | 120.0° | 120.0° |
| CAG | CAF | CAM | H8 | 180.0° | 179.7° |
| CAG | CAF | CAM | CAH | 2.0° | 0.3° |
| CAG | CAF | CAM | CAE | 177.5° | 179.7° |
| CAO | CAH | CAM | CAF | 4.0° | 0.6° |
| CAO | CAH | CAM | H10 | 180.0° | 179.4° |
| CAO | CAH | CAM | CAE | 179.0° | 179.4° |
| CAF | CAM | CAH | CAE | 175.1° | 180.0° |
| CAF | CAM | CAE | CAR | 174.2° | 21.4° |
| CAF | CAM | CAE | H7 | 5.8° | 158.6° |
| CAM | CAF | CAG | H9 | 178.3° | 180.0° |
| CAF | CAM | CAH | H10 | 176.0° | 180.0° |
| CAH | CAM | CAE | CAR | 1.0° | 158.6° |
| CAH | CAM | CAE | H7 | 179.0° | 21.4° |
| CAH | CAM | CAF | H8 | 178.0° | 180.0° |
| CAM | CAE | CAR | H7 | 180.0° | 180.0° |
| CAM | CAE | CAR | SAL | 6.9° | 7.4° |
| CAM | CAE | CAR | CAP | 179.9° | 172.5° |
| CAE | CAM | CAF | H8 | 2.5° | 0.0° |
| CAE | CAM | CAH | H10 | 0.9° | 0.0° |
| CAE | CAR | SAL | CAP | 174.1° | 180.0° |
| CAE | CAR | SAL | CAQ | 177.2° | 179.8° |
| CAE | CAR | CAP | OAC | 6.0° | 0.1° |
| CAE | CAR | CAP | NAI | 178.6° | 179.7° |
| SAL | CAR | CAP | OAC | 179.6° | 179.9° |
| SAL | CAR | CAP | NAI | 4.3° | 0.3° |
| CAR | SAL | CAQ | NAI | 1.5° | 0.1° |
| CAR | SAL | CAQ | SAD | 177.8° | 179.8° |
| SAL | CAR | CAE | H7 | 173.1° | 172.6° |
| CAP | CAR | SAL | CAQ | 3.1° | 0.2° |
| CAR | CAP | OAC | NAI | 175.2° | 179.6° |
| CAR | CAP | NAI | CAQ | 3.4° | 0.3° |
| CAP | CAR | CAE | H7 | 0.1° | 7.5° |
| CAR | CAP | NAI | H11 | 176.6° | 179.7° |
| SAL | CAQ | NAI | CAP | 0.8° | 0.1° |
| SAL | CAQ | NAI | SAD | 179.3° | 179.9° |
| SAL | CAQ | NAI | H11 | 179.2° | 179.9° |
| OAC | CAP | NAI | CAQ | 178.8° | 179.9° |
| OAC | CAP | NAI | H11 | 1.2° | 0.1° |
| CAP | NAI | CAQ | H11 | 180.0° | 180.0° |
| CAP | NAI | CAQ | SAD | 180.0° | 180.0° |
| SAD | CAQ | NAI | H11 | 0.0° | 0.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H8 | CAF | CAG | H9 | 1.7° | 0.3° |
