U45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAU | sing | 1.39Å | 1.41Å | Aromatic |
| CAP | CAO | sing | 1.39Å | 1.36Å | Aromatic |
| CAU | CAV | doub | 1.38Å | 1.42Å | Aromatic |
| CAO | CAN | sing | 1.47Å | 1.35Å | Aromatic |
| CAO | CBC | doub | 1.40Å | 1.36Å | Aromatic |
| CAM | CAN | doub | 1.39Å | 1.38Å | Aromatic |
| CAM | CAL | sing | 1.38Å | 1.41Å | Aromatic |
| CAN | CAS | sing | 1.40Å | 1.37Å | Aromatic |
| CAV | CBC | sing | 1.39Å | 1.34Å | Aromatic |
| CAL | CAT | doub | 1.39Å | 1.42Å | Aromatic |
| CBC | NAR | sing | 1.38Å | 1.33Å | Aromatic |
| CAS | NAR | sing | 1.38Å | 1.36Å | Aromatic |
| CAS | CAJ | doub | 1.39Å | 1.36Å | Aromatic |
| NAR | CAK | sing | 1.46Å | 1.48Å | |
| CAT | CAJ | sing | 1.38Å | 1.43Å | Aromatic |
| CAK | CAH | sing | 1.53Å | 1.63Å | |
| OAI | CAH | sing | 1.43Å | 1.44Å | |
| CAH | CAD | sing | 1.53Å | 1.60Å | |
| CAD | NAG | sing | 1.47Å | 1.46Å | |
| OAC | CAB | doub | 1.22Å | 1.22Å | |
| NAF | NAG | sing | 1.28Å | 1.24Å | |
| NAF | CAE | doub | 1.31Å | 1.34Å | |
| NAG | CBD | sing | 1.35Å | 1.37Å | |
| OBE | CBD | doub | 1.22Å | 1.26Å | |
| CBD | CAW | sing | 1.47Å | 1.38Å | |
| CAE | CBB | sing | 1.47Å | 1.40Å | |
| CAE | CAB | sing | 1.48Å | 1.39Å | |
| CAW | CBB | doub | 1.41Å | 1.38Å | Aromatic |
| CAW | CAX | sing | 1.39Å | 1.41Å | Aromatic |
| CBB | CBA | sing | 1.39Å | 1.39Å | Aromatic |
| CAX | CAY | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | NAA | sing | 1.35Å | 1.39Å | |
| CAY | CAZ | sing | 1.39Å | 1.40Å | Aromatic |
| CBA | CAZ | doub | 1.38Å | 1.41Å | Aromatic |
| CAM | H1 | sing | 1.08Å | 1.08Å | |
| CAL | H2 | sing | 1.08Å | 1.08Å | |
| CAT | H3 | sing | 1.08Å | 1.08Å | |
| CAJ | H4 | sing | 1.08Å | 1.08Å | |
| CAP | H5 | sing | 1.08Å | 1.08Å | |
| CAQ | H6 | sing | 1.08Å | 1.08Å | |
| CAU | H7 | sing | 1.08Å | 1.08Å | |
| CAV | H8 | sing | 1.08Å | 1.08Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| OAI | H12 | sing | 0.97Å | 0.95Å | |
| CAD | H13 | sing | 1.09Å | 1.10Å | |
| CAD | H14 | sing | 1.09Å | 1.10Å | |
| CAX | H15 | sing | 1.08Å | 1.08Å | |
| CAY | H16 | sing | 1.08Å | 1.08Å | |
| CAZ | H17 | sing | 1.08Å | 1.08Å | |
| CBA | H18 | sing | 1.08Å | 1.08Å | |
| NAA | H19 | sing | 0.97Å | 1.00Å | |
| NAA | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | CAQ | CAU | 117.2° | 120.2° |
| CAQ | CAP | CAO | 120.4° | 119.8° |
| CAQ | CAP | H5 | 119.8° | 120.1° |
| CAP | CAQ | H6 | 121.4° | 119.9° |
| CAQ | CAU | CAV | 120.2° | 120.5° |
| CAU | CAQ | H6 | 121.4° | 119.9° |
| CAQ | CAU | H7 | 119.9° | 119.7° |
| CAP | CAO | CAN | 129.4° | 133.5° |
| CAP | CAO | CBC | 122.1° | 120.0° |
| CAO | CAP | H5 | 119.8° | 120.1° |
| CAU | CAV | CBC | 119.8° | 120.1° |
| CAV | CAU | H7 | 119.9° | 119.8° |
| CAU | CAV | H8 | 120.1° | 119.9° |
| CAN | CAO | CBC | 108.5° | 106.4° |
| CAO | CAN | CAM | 130.0° | 133.5° |
| CAO | CAN | CAS | 106.7° | 106.5° |
| CAO | CBC | CAV | 120.4° | 119.3° |
| CAO | CBC | NAR | 108.5° | 108.4° |
| CAN | CAM | CAL | 119.1° | 119.8° |
| CAM | CAN | CAS | 123.3° | 120.1° |
| CAN | CAM | H1 | 120.5° | 120.2° |
| CAM | CAL | CAT | 117.7° | 120.2° |
| CAL | CAM | H1 | 120.4° | 120.0° |
| CAM | CAL | H2 | 121.2° | 119.9° |
| CAN | CAS | NAR | 108.7° | 108.4° |
| CAN | CAS | CAJ | 120.4° | 119.3° |
| CAV | CBC | NAR | 131.1° | 132.3° |
| CBC | CAV | H8 | 120.1° | 120.0° |
| CAL | CAT | CAJ | 120.9° | 120.6° |
| CAT | CAL | H2 | 121.1° | 119.9° |
| CAL | CAT | H3 | 119.5° | 119.8° |
| CBC | NAR | CAS | 107.6° | 110.2° |
| CBC | NAR | CAK | 130.9° | 124.9° |
| NAR | CAS | CAJ | 130.9° | 132.3° |
| CAS | NAR | CAK | 121.5° | 124.9° |
| CAS | CAJ | CAT | 118.6° | 120.0° |
| CAS | CAJ | H4 | 120.7° | 120.0° |
| NAR | CAK | CAH | 105.5° | 109.5° |
| NAR | CAK | H9 | 110.5° | 109.5° |
| NAR | CAK | H10 | 110.5° | 109.4° |
| CAJ | CAT | H3 | 119.5° | 119.7° |
| CAT | CAJ | H4 | 120.7° | 120.0° |
| CAK | CAH | OAI | 99.6° | 109.5° |
| CAK | CAH | CAD | 124.1° | 109.4° |
| CAH | CAK | H9 | 110.5° | 109.5° |
| CAH | CAK | H10 | 110.5° | 109.5° |
| CAK | CAH | H11 | 106.6° | 109.5° |
| OAI | CAH | CAD | 110.1° | 109.5° |
| OAI | CAH | H11 | 108.8° | 109.5° |
| CAH | OAI | H12 | 109.5° | 114.0° |
| CAH | CAD | NAG | 101.7° | 109.4° |
| CAD | CAH | H11 | 106.9° | 109.5° |
| CAH | CAD | H13 | 111.4° | 109.5° |
| CAH | CAD | H14 | 111.4° | 109.5° |
| CAD | NAG | NAF | 114.4° | 118.2° |
| CAD | NAG | CBD | 119.1° | 118.3° |
| NAG | CAD | H13 | 111.4° | 109.4° |
| NAG | CAD | H14 | 111.4° | 109.5° |
| OAC | CAB | CAE | 120.2° | 120.0° |
| OAC | CAB | NAA | 123.0° | 120.1° |
| NAG | NAF | CAE | 119.5° | 124.3° |
| NAF | NAG | CBD | 126.3° | 123.5° |
| NAF | CAE | CBB | 119.9° | 119.2° |
| NAF | CAE | CAB | 113.4° | 120.4° |
| NAG | CBD | OBE | 124.3° | 120.7° |
| NAG | CBD | CAW | 117.4° | 118.5° |
| OBE | CBD | CAW | 118.3° | 120.8° |
| CBD | CAW | CBB | 117.9° | 117.2° |
| CBD | CAW | CAX | 117.8° | 122.9° |
| CBB | CAE | CAB | 126.5° | 120.4° |
| CAE | CBB | CAW | 119.1° | 117.4° |
| CAE | CBB | CBA | 125.3° | 122.8° |
| CAE | CAB | NAA | 115.7° | 120.0° |
| CBB | CAW | CAX | 124.4° | 119.9° |
| CAW | CBB | CBA | 115.6° | 119.8° |
| CAW | CAX | CAY | 119.3° | 119.3° |
| CAW | CAX | H15 | 120.4° | 120.3° |
| CBB | CBA | CAZ | 121.1° | 119.4° |
| CBB | CBA | H18 | 119.4° | 120.3° |
| CAX | CAY | CAZ | 117.1° | 120.8° |
| CAY | CAX | H15 | 120.3° | 120.4° |
| CAX | CAY | H16 | 121.5° | 119.6° |
| CAB | NAA | H19 | 120.0° | 120.1° |
| CAB | NAA | H20 | 120.0° | 120.0° |
| CAY | CAZ | CBA | 122.5° | 120.8° |
| CAZ | CAY | H16 | 121.4° | 119.6° |
| CAY | CAZ | H17 | 118.7° | 119.6° |
| CBA | CAZ | H17 | 118.8° | 119.6° |
| CAZ | CBA | H18 | 119.4° | 120.3° |
| H9 | CAK | H10 | 109.5° | 109.5° |
| H13 | CAD | H14 | 109.4° | 109.5° |
| H19 | NAA | H20 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | CAQ | CAU | H6 | 180.0° | 179.9° |
| CAQ | CAP | CAO | H5 | 180.0° | 180.0° |
| CAP | CAQ | CAU | CAV | 1.6° | 0.0° |
| CAQ | CAP | CAO | CAN | 179.2° | 179.9° |
| CAQ | CAP | CAO | CBC | 0.7° | 0.0° |
| CAP | CAQ | CAU | H7 | 178.4° | 180.0° |
| CAU | CAQ | CAP | CAO | 1.6° | 0.0° |
| CAQ | CAU | CAV | H7 | 180.0° | 180.0° |
| CAQ | CAU | CAV | CBC | 0.8° | 0.0° |
| CAU | CAQ | CAP | H5 | 178.4° | 179.9° |
| CAQ | CAU | CAV | H8 | 179.2° | 180.0° |
| CAP | CAO | CAN | CBC | 179.9° | 179.9° |
| CAP | CAO | CAN | CAM | 0.3° | 0.1° |
| CAP | CAO | CAN | CAS | 179.7° | 180.0° |
| CAP | CAO | CBC | CAV | 0.2° | 0.1° |
| CAP | CAO | CBC | NAR | 179.2° | 179.9° |
| CAO | CAP | CAQ | H6 | 178.4° | 180.0° |
| CAU | CAV | CBC | CAO | 0.2° | 0.1° |
| CAU | CAV | CBC | H8 | 180.0° | 180.0° |
| CAU | CAV | CBC | NAR | 178.9° | 179.9° |
| CAV | CAU | CAQ | H6 | 178.4° | 180.0° |
| CAO | CAN | CAM | CAS | 180.0° | 179.9° |
| CAO | CAN | CAM | CAL | 179.4° | 179.9° |
| CAN | CAO | CBC | CAV | 179.9° | 180.0° |
| CAN | CAO | CBC | NAR | 0.9° | 0.0° |
| CAO | CAN | CAS | NAR | 0.2° | 0.1° |
| CAO | CAN | CAS | CAJ | 179.8° | 179.9° |
| CAO | CAN | CAM | H1 | 0.6° | 0.2° |
| CAN | CAO | CAP | H5 | 0.9° | 0.1° |
| CBC | CAO | CAN | CAM | 179.6° | 180.0° |
| CBC | CAO | CAN | CAS | 0.4° | 0.0° |
| CAO | CBC | CAV | NAR | 178.7° | 179.9° |
| CAO | CBC | NAR | CAS | 1.0° | 0.1° |
| CAO | CBC | NAR | CAK | 177.7° | 180.0° |
| CBC | CAO | CAP | H5 | 179.3° | 180.0° |
| CAO | CBC | CAV | H8 | 179.8° | 180.0° |
| CAN | CAM | CAL | H1 | 180.0° | 179.7° |
| CAN | CAM | CAL | CAT | 1.0° | 0.0° |
| CAM | CAN | CAS | NAR | 179.7° | 180.0° |
| CAM | CAN | CAS | CAJ | 0.2° | 0.0° |
| CAN | CAM | CAL | H2 | 179.0° | 179.9° |
| CAL | CAM | CAN | CAS | 0.6° | 0.0° |
| CAM | CAL | CAT | H2 | 180.0° | 179.9° |
| CAM | CAL | CAT | CAJ | 0.8° | 0.0° |
| CAM | CAL | CAT | H3 | 179.2° | 180.0° |
| CAN | CAS | NAR | CBC | 0.8° | 0.1° |
| CAN | CAS | NAR | CAJ | 180.0° | 179.9° |
| CAN | CAS | NAR | CAK | 177.8° | 180.0° |
| CAN | CAS | CAJ | CAT | 0.5° | 0.0° |
| CAS | CAN | CAM | H1 | 179.5° | 179.7° |
| CAN | CAS | CAJ | H4 | 179.5° | 180.0° |
| CAV | CBC | NAR | CAS | 179.9° | 179.9° |
| CAV | CBC | NAR | CAK | 3.5° | 0.1° |
| CBC | CAV | CAU | H7 | 179.3° | 180.0° |
| CAL | CAT | CAJ | CAS | 0.0° | 0.0° |
| CAL | CAT | CAJ | H3 | 180.0° | 180.0° |
| CAT | CAL | CAM | H1 | 179.0° | 179.7° |
| CAL | CAT | CAJ | H4 | 180.0° | 180.0° |
| CBC | NAR | CAS | CAK | 177.0° | 179.9° |
| CBC | NAR | CAS | CAJ | 179.2° | 179.9° |
| CBC | NAR | CAK | CAH | 109.8° | 89.9° |
| NAR | CBC | CAV | H8 | 1.1° | 0.1° |
| CBC | NAR | CAK | H9 | 9.5° | 30.2° |
| CBC | NAR | CAK | H10 | 130.8° | 150.1° |
| NAR | CAS | CAJ | CAT | 179.4° | 179.9° |
| CAS | NAR | CAK | CAH | 66.4° | 90.0° |
| NAR | CAS | CAJ | H4 | 0.5° | 0.1° |
| CAS | NAR | CAK | H9 | 174.2° | 150.0° |
| CAS | NAR | CAK | H10 | 52.9° | 30.0° |
| CAJ | CAS | NAR | CAK | 2.2° | 0.0° |
| CAS | CAJ | CAT | H4 | 180.0° | 180.0° |
| CAS | CAJ | CAT | H3 | 180.0° | 180.0° |
| NAR | CAK | CAH | H9 | 119.4° | 120.0° |
| NAR | CAK | CAH | H10 | 119.3° | 119.9° |
| NAR | CAK | CAH | OAI | 89.6° | 65.0° |
| NAR | CAK | CAH | CAD | 148.0° | 175.0° |
| NAR | CAK | H9 | H10 | 121.9° | 119.9° |
| NAR | CAK | CAH | H11 | 23.4° | 55.0° |
| CAJ | CAT | CAL | H2 | 179.2° | 179.9° |
| CAK | CAH | OAI | CAD | 131.9° | 120.0° |
| CAK | CAH | OAI | H11 | 111.3° | 120.0° |
| CAK | CAH | CAD | H11 | 124.5° | 120.0° |
| CAK | CAH | CAD | NAG | 7.8° | 180.0° |
| CAH | CAK | H9 | H10 | 121.8° | 120.1° |
| CAK | CAH | OAI | H12 | 180.0° | 60.0° |
| CAK | CAH | CAD | H13 | 110.9° | 60.0° |
| CAK | CAH | CAD | H14 | 126.6° | 60.0° |
| OAI | CAH | CAD | H11 | 118.0° | 120.1° |
| OAI | CAH | CAD | NAG | 109.7° | 60.0° |
| OAI | CAH | CAK | H9 | 29.8° | 55.0° |
| OAI | CAH | CAK | H10 | 151.0° | 175.0° |
| OAI | CAH | CAD | H13 | 131.6° | 59.9° |
| OAI | CAH | CAD | H14 | 9.1° | 179.9° |
| CAH | CAD | NAG | H13 | 118.8° | 119.9° |
| CAH | CAD | NAG | H14 | 118.7° | 120.1° |
| CAH | CAD | NAG | NAF | 73.1° | 89.8° |
| CAH | CAD | NAG | CBD | 101.3° | 90.0° |
| CAD | CAH | CAK | H9 | 92.6° | 65.0° |
| CAD | CAH | CAK | H10 | 28.7° | 55.0° |
| CAD | CAH | OAI | H12 | 48.2° | 59.9° |
| CAH | CAD | H13 | H14 | 123.6° | 120.1° |
| CAD | NAG | NAF | CBD | 174.0° | 179.8° |
| CAD | NAG | NAF | CAE | 174.5° | 180.0° |
| CAD | NAG | CBD | OBE | 6.1° | 0.0° |
| CAD | NAG | CBD | CAW | 173.1° | 180.0° |
| NAG | CAD | CAH | H11 | 132.3° | 60.1° |
| NAG | CAD | H13 | H14 | 123.6° | 120.0° |
| OAC | CAB | CAE | NAF | 159.1° | 179.9° |
| OAC | CAB | CAE | CBB | 25.7° | 0.0° |
| OAC | CAB | CAE | NAA | 168.3° | 179.9° |
| OAC | CAB | NAA | H19 | 0.0° | 179.9° |
| OAC | CAB | NAA | H20 | 180.0° | 0.0° |
| NAF | NAG | CBD | OBE | 179.9° | 179.8° |
| NAF | NAG | CBD | CAW | 0.6° | 0.2° |
| NAG | NAF | CAE | CBB | 0.6° | 0.1° |
| NAG | NAF | CAE | CAB | 175.0° | 180.0° |
| NAF | NAG | CAD | H13 | 168.1° | 150.3° |
| NAF | NAG | CAD | H14 | 45.6° | 30.3° |
| CAE | NAF | NAG | CBD | 0.5° | 0.2° |
| NAF | CAE | CBB | CAB | 175.0° | 180.0° |
| NAF | CAE | CBB | CAW | 0.5° | 0.3° |
| NAF | CAE | CBB | CBA | 179.3° | 180.0° |
| NAF | CAE | CAB | NAA | 32.7° | 0.0° |
| NAG | CBD | OBE | CAW | 179.3° | 180.0° |
| NAG | CBD | CAW | CBB | 1.7° | 0.0° |
| NAG | CBD | CAW | CAX | 178.8° | 180.0° |
| CBD | NAG | CAD | H13 | 17.4° | 30.0° |
| CBD | NAG | CAD | H14 | 139.9° | 150.0° |
| OBE | CBD | CAW | CBB | 179.0° | 180.0° |
| OBE | CBD | CAW | CAX | 0.5° | 0.0° |
| CBD | CAW | CBB | CAE | 1.6° | 0.3° |
| CBD | CAW | CBB | CAX | 179.5° | 180.0° |
| CBD | CAW | CBB | CBA | 179.5° | 180.0° |
| CBD | CAW | CAX | CAY | 180.0° | 180.0° |
| CBD | CAW | CAX | H15 | 0.0° | 0.1° |
| CAE | CBB | CAW | CBA | 178.9° | 179.7° |
| CAE | CBB | CAW | CAX | 178.9° | 179.8° |
| CBB | CAE | CAB | NAA | 142.5° | 180.0° |
| CAE | CBB | CBA | CAZ | 177.3° | 179.8° |
| CAE | CBB | CBA | H18 | 2.7° | 0.3° |
| CAB | CAE | CBB | CAW | 175.5° | 179.7° |
| CAB | CAE | CBB | CBA | 5.8° | 0.1° |
| CAE | CAB | NAA | H19 | 167.9° | 0.0° |
| CAE | CAB | NAA | H20 | 12.1° | 179.9° |
| CBB | CAW | CAX | CAY | 0.5° | 0.0° |
| CAW | CBB | CBA | CAZ | 1.4° | 0.1° |
| CBB | CAW | CAX | H15 | 179.5° | 180.0° |
| CAW | CBB | CBA | H18 | 178.6° | 179.9° |
| CAX | CAW | CBB | CBA | 0.0° | 0.1° |
| CAW | CAX | CAY | H15 | 180.0° | 180.0° |
| CAW | CAX | CAY | CAZ | 0.4° | 0.0° |
| CAW | CAX | CAY | H16 | 179.6° | 180.0° |
| CBB | CBA | CAZ | CAY | 2.5° | 0.1° |
| CBB | CBA | CAZ | H18 | 180.0° | 179.9° |
| CBB | CBA | CAZ | H17 | 177.5° | 180.0° |
| CAX | CAY | CAZ | H16 | 180.0° | 179.9° |
| CAX | CAY | CAZ | CBA | 1.9° | 0.0° |
| CAX | CAY | CAZ | H17 | 178.1° | 179.9° |
| CAB | NAA | H19 | H20 | 180.0° | 179.9° |
| CAY | CAZ | CBA | H17 | 180.0° | 179.9° |
| CAZ | CAY | CAX | H15 | 179.6° | 179.9° |
| CAY | CAZ | CBA | H18 | 177.5° | 180.0° |
| CBA | CAZ | CAY | H16 | 178.1° | 179.9° |
| H1 | CAM | CAL | H2 | 1.0° | 0.3° |
| H2 | CAL | CAT | H3 | 0.8° | 0.1° |
| H3 | CAT | CAJ | H4 | 0.0° | 0.0° |
| H5 | CAP | CAQ | H6 | 1.6° | 0.0° |
| H6 | CAQ | CAU | H7 | 1.5° | 0.0° |
| H7 | CAU | CAV | H8 | 0.7° | 0.0° |
| H9 | CAK | CAH | H11 | 142.8° | 175.0° |
| H10 | CAK | CAH | H11 | 95.9° | 64.9° |
| H11 | CAH | OAI | H12 | 68.6° | 180.0° |
| H11 | CAH | CAD | H13 | 13.6° | NaN° |
| H11 | CAH | CAD | H14 | 108.9° | 60.0° |
| H15 | CAX | CAY | H16 | 0.4° | 0.0° |
| H16 | CAY | CAZ | H17 | 1.9° | 0.0° |
| H17 | CAZ | CBA | H18 | 2.5° | 0.1° |
