1UG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAV | sing | 1.39Å | 1.35Å | Aromatic |
| NAO | CAV | sing | 1.38Å | 1.33Å | Aromatic |
| NAO | CAW | sing | 1.37Å | 1.33Å | Aromatic |
| CAF | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | CAY | doub | 1.40Å | 1.35Å | Aromatic |
| CAW | NAM | sing | 1.34Å | 1.35Å | |
| CAW | CAZ | doub | 1.40Å | 1.35Å | Aromatic |
| NAM | CAQ | doub | 1.31Å | 1.34Å | |
| CAH | CAS | doub | 1.39Å | 1.41Å | Aromatic |
| CAY | CAZ | sing | 1.47Å | 1.36Å | Aromatic |
| CAY | CAS | sing | 1.40Å | 1.35Å | Aromatic |
| CAZ | CAT | sing | 1.41Å | 1.35Å | |
| CAS | SAP | sing | 1.76Å | 1.85Å | |
| CAQ | NAA | sing | 1.37Å | 1.32Å | |
| CAQ | NAN | sing | 1.36Å | 1.39Å | |
| CAT | NAN | sing | 1.35Å | 1.40Å | |
| CAT | OAB | doub | 1.22Å | 1.23Å | |
| CAG | CAE | doub | 1.39Å | 1.38Å | Aromatic |
| CAG | CAR | sing | 1.38Å | 1.38Å | Aromatic |
| SAP | CAR | sing | 1.76Å | 1.76Å | |
| CAE | CAJ | sing | 1.36Å | 1.38Å | Aromatic |
| CAR | CAX | doub | 1.41Å | 1.42Å | Aromatic |
| CAJ | CAU | doub | 1.41Å | 1.37Å | Aromatic |
| CAX | CAU | sing | 1.42Å | 1.40Å | Aromatic |
| CAX | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| CAU | CAI | sing | 1.41Å | 1.40Å | Aromatic |
| CAL | CAD | doub | 1.36Å | 1.40Å | Aromatic |
| CAI | CAC | doub | 1.36Å | 1.37Å | Aromatic |
| CAD | CAC | sing | 1.39Å | 1.38Å | Aromatic |
| CAG | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAJ | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| CAC | H5 | sing | 1.08Å | 1.08Å | |
| CAD | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| NAN | H8 | sing | 0.97Å | 1.00Å | |
| NAA | H9 | sing | 0.97Å | 1.00Å | |
| NAA | H10 | sing | 0.97Å | 1.00Å | |
| NAO | H11 | sing | 0.97Å | 1.00Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAF | H13 | sing | 1.08Å | 1.08Å | |
| CAH | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAK | CAV | 120.4° | 120.2° |
| CAK | CAF | CAH | 117.7° | 120.6° |
| CAF | CAK | H12 | 119.8° | 119.9° |
| CAK | CAF | H13 | 121.1° | 119.7° |
| CAK | CAV | NAO | 129.7° | 132.4° |
| CAK | CAV | CAY | 122.5° | 119.4° |
| CAV | CAK | H12 | 119.8° | 119.9° |
| CAV | NAO | CAW | 109.0° | 110.5° |
| NAO | CAV | CAY | 107.8° | 108.2° |
| CAV | NAO | H11 | 125.5° | 124.8° |
| NAO | CAW | NAM | 129.7° | 132.4° |
| NAO | CAW | CAZ | 108.3° | 108.5° |
| CAW | NAO | H11 | 125.5° | 124.8° |
| CAF | CAH | CAS | 120.2° | 120.2° |
| CAH | CAF | H13 | 121.2° | 119.7° |
| CAF | CAH | H14 | 119.9° | 119.9° |
| CAV | CAY | CAZ | 107.4° | 106.2° |
| CAV | CAY | CAS | 119.6° | 120.0° |
| NAM | CAW | CAZ | 122.0° | 119.1° |
| CAW | NAM | CAQ | 121.4° | 121.2° |
| CAW | CAZ | CAY | 107.5° | 106.6° |
| CAW | CAZ | CAT | 118.5° | 119.2° |
| NAM | CAQ | NAA | 122.0° | 119.0° |
| NAM | CAQ | NAN | 118.5° | 122.1° |
| CAH | CAS | CAY | 119.6° | 119.6° |
| CAH | CAS | SAP | 121.2° | 120.2° |
| CAS | CAH | H14 | 119.9° | 119.9° |
| CAZ | CAY | CAS | 133.0° | 133.8° |
| CAY | CAZ | CAT | 134.0° | 134.2° |
| CAY | CAS | SAP | 119.2° | 120.2° |
| CAZ | CAT | NAN | 120.5° | 118.4° |
| CAZ | CAT | OAB | 123.1° | 120.8° |
| CAS | SAP | CAR | 105.8° | 103.0° |
| NAA | CAQ | NAN | 119.5° | 118.9° |
| CAQ | NAA | H9 | 120.0° | 120.0° |
| CAQ | NAA | H10 | 120.0° | 120.0° |
| CAQ | NAN | CAT | 119.1° | 120.1° |
| CAQ | NAN | H8 | 120.4° | 119.9° |
| NAN | CAT | OAB | 116.5° | 120.9° |
| CAT | NAN | H8 | 120.4° | 120.0° |
| CAE | CAG | CAR | 119.8° | 120.7° |
| CAG | CAE | CAJ | 121.0° | 121.1° |
| CAE | CAG | H1 | 120.1° | 119.7° |
| CAG | CAE | H2 | 119.5° | 119.4° |
| CAG | CAR | SAP | 113.9° | 120.3° |
| CAG | CAR | CAX | 119.2° | 119.4° |
| CAR | CAG | H1 | 120.1° | 119.6° |
| SAP | CAR | CAX | 126.8° | 120.3° |
| CAE | CAJ | CAU | 121.0° | 120.0° |
| CAJ | CAE | H2 | 119.5° | 119.5° |
| CAE | CAJ | H3 | 119.5° | 120.0° |
| CAR | CAX | CAU | 120.3° | 119.3° |
| CAR | CAX | CAL | 124.2° | 121.3° |
| CAJ | CAU | CAX | 118.7° | 119.5° |
| CAJ | CAU | CAI | 116.6° | 121.2° |
| CAU | CAJ | H3 | 119.5° | 120.0° |
| CAU | CAX | CAL | 115.6° | 119.4° |
| CAX | CAU | CAI | 124.7° | 119.3° |
| CAX | CAL | CAD | 119.1° | 119.7° |
| CAX | CAL | H7 | 120.4° | 120.2° |
| CAU | CAI | CAC | 119.1° | 119.6° |
| CAU | CAI | H4 | 120.5° | 120.2° |
| CAL | CAD | CAC | 124.8° | 121.0° |
| CAL | CAD | H6 | 117.6° | 119.6° |
| CAD | CAL | H7 | 120.4° | 120.1° |
| CAI | CAC | CAD | 116.7° | 121.0° |
| CAC | CAI | H4 | 120.5° | 120.2° |
| CAI | CAC | H5 | 121.7° | 119.5° |
| CAD | CAC | H5 | 121.7° | 119.6° |
| CAC | CAD | H6 | 117.6° | 119.5° |
| H9 | NAA | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAK | CAV | H12 | 180.0° | 179.8° |
| CAF | CAK | CAV | NAO | 179.9° | 180.0° |
| CAK | CAF | CAH | H13 | 180.0° | 179.8° |
| CAF | CAK | CAV | CAY | 0.1° | 0.0° |
| CAK | CAF | CAH | CAS | 0.3° | 0.6° |
| CAK | CAF | CAH | H14 | 179.7° | 180.0° |
| CAK | CAV | NAO | CAY | 180.0° | 180.0° |
| CAK | CAV | NAO | CAW | 179.8° | 180.0° |
| CAV | CAK | CAF | CAH | 0.2° | 0.3° |
| CAK | CAV | CAY | CAZ | 179.8° | 180.0° |
| CAK | CAV | CAY | CAS | 0.5° | 0.0° |
| CAK | CAV | NAO | H11 | 0.2° | 0.1° |
| CAV | CAK | CAF | H13 | 179.8° | 180.0° |
| CAV | NAO | CAW | H11 | 180.0° | 179.9° |
| CAV | NAO | CAW | NAM | 179.8° | 179.9° |
| CAV | NAO | CAW | CAZ | 0.1° | 0.0° |
| NAO | CAV | CAY | CAZ | 0.2° | 0.0° |
| NAO | CAV | CAY | CAS | 179.5° | 180.0° |
| NAO | CAV | CAK | H12 | 0.1° | 0.3° |
| CAW | NAO | CAV | CAY | 0.2° | 0.0° |
| NAO | CAW | NAM | CAZ | 180.0° | 179.9° |
| NAO | CAW | NAM | CAQ | 179.9° | 180.0° |
| NAO | CAW | CAZ | CAY | 0.0° | 0.0° |
| NAO | CAW | CAZ | CAT | 179.9° | 180.0° |
| CAF | CAH | CAS | H14 | 180.0° | 179.4° |
| CAF | CAH | CAS | CAY | 0.9° | 0.6° |
| CAF | CAH | CAS | SAP | 180.0° | 179.7° |
| CAH | CAF | CAK | H12 | 179.8° | 180.0° |
| CAV | CAY | CAZ | CAW | 0.1° | 0.0° |
| CAV | CAY | CAS | CAH | 1.0° | 0.3° |
| CAV | CAY | CAZ | CAS | 179.6° | 180.0° |
| CAV | CAY | CAZ | CAT | 180.0° | 180.0° |
| CAV | CAY | CAS | SAP | 179.9° | 180.0° |
| CAY | CAV | NAO | H11 | 179.8° | 179.9° |
| CAY | CAV | CAK | H12 | 179.9° | 179.7° |
| NAM | CAW | CAZ | CAY | 179.9° | 180.0° |
| NAM | CAW | CAZ | CAT | 0.1° | 0.0° |
| CAW | NAM | CAQ | NAA | 179.5° | 180.0° |
| CAW | NAM | CAQ | NAN | 0.1° | 0.0° |
| NAM | CAW | NAO | H11 | 0.2° | 0.1° |
| CAZ | CAW | NAM | CAQ | 0.1° | 0.0° |
| CAW | CAZ | CAY | CAT | 180.0° | 180.0° |
| CAW | CAZ | CAY | CAS | 179.5° | 180.0° |
| CAW | CAZ | CAT | NAN | 0.0° | 0.0° |
| CAW | CAZ | CAT | OAB | 179.9° | 180.0° |
| CAZ | CAW | NAO | H11 | 179.9° | 179.9° |
| NAM | CAQ | NAA | NAN | 179.6° | 180.0° |
| NAM | CAQ | NAN | CAT | 0.1° | 0.0° |
| NAM | CAQ | NAN | H8 | 179.9° | 180.0° |
| NAM | CAQ | NAA | H9 | 0.0° | 179.9° |
| NAM | CAQ | NAA | H10 | 180.0° | 0.0° |
| CAH | CAS | CAY | CAZ | 179.4° | 179.7° |
| CAH | CAS | CAY | SAP | 179.1° | 179.6° |
| CAH | CAS | SAP | CAR | 53.6° | 5.6° |
| CAS | CAH | CAF | H13 | 179.7° | 179.7° |
| CAZ | CAY | CAS | SAP | 0.4° | 0.0° |
| CAY | CAZ | CAT | NAN | 180.0° | 179.9° |
| CAY | CAZ | CAT | OAB | 0.0° | 0.0° |
| CAS | CAY | CAZ | CAT | 0.4° | 0.1° |
| CAY | CAS | SAP | CAR | 127.4° | 174.0° |
| CAY | CAS | CAH | H14 | 179.1° | 180.0° |
| CAZ | CAT | NAN | CAQ | 0.0° | 0.0° |
| CAZ | CAT | NAN | OAB | 180.0° | 180.0° |
| CAZ | CAT | NAN | H8 | 180.0° | 180.0° |
| CAS | SAP | CAR | CAG | 69.6° | 103.5° |
| CAS | SAP | CAR | CAX | 112.0° | 76.4° |
| SAP | CAS | CAH | H14 | 0.1° | 0.4° |
| NAA | CAQ | NAN | CAT | 179.5° | 180.0° |
| NAA | CAQ | NAN | H8 | 0.5° | 0.0° |
| CAQ | NAA | H9 | H10 | 179.9° | 179.9° |
| CAQ | NAN | CAT | H8 | 180.0° | 179.9° |
| CAQ | NAN | CAT | OAB | 179.9° | 180.0° |
| NAN | CAQ | NAA | H9 | 179.6° | 0.1° |
| NAN | CAQ | NAA | H10 | 0.5° | 180.0° |
| OAB | CAT | NAN | H8 | 0.1° | 0.1° |
| CAE | CAG | CAR | H1 | 180.0° | 179.7° |
| CAE | CAG | CAR | SAP | 179.9° | 180.0° |
| CAG | CAE | CAJ | H2 | 180.0° | 180.0° |
| CAE | CAG | CAR | CAX | 1.6° | 0.0° |
| CAG | CAE | CAJ | CAU | 1.4° | 0.0° |
| CAG | CAE | CAJ | H3 | 178.7° | 180.0° |
| CAG | CAR | SAP | CAX | 178.4° | 180.0° |
| CAR | CAG | CAE | CAJ | 1.7° | 0.0° |
| CAG | CAR | CAX | CAU | 1.0° | 0.1° |
| CAG | CAR | CAX | CAL | 179.5° | 180.0° |
| CAR | CAG | CAE | H2 | 178.3° | 180.0° |
| SAP | CAR | CAX | CAU | 179.3° | 180.0° |
| SAP | CAR | CAX | CAL | 1.2° | 0.0° |
| SAP | CAR | CAG | H1 | 0.1° | 0.3° |
| CAE | CAJ | CAU | H3 | 180.0° | 180.0° |
| CAE | CAJ | CAU | CAX | 0.8° | 0.0° |
| CAE | CAJ | CAU | CAI | 179.5° | 180.0° |
| CAJ | CAE | CAG | H1 | 178.2° | 179.7° |
| CAR | CAX | CAU | CAJ | 0.6° | 0.1° |
| CAR | CAX | CAU | CAL | 179.5° | 179.9° |
| CAR | CAX | CAU | CAI | 179.7° | 180.0° |
| CAR | CAX | CAL | CAD | 179.5° | 179.9° |
| CAX | CAR | CAG | H1 | 178.4° | 179.7° |
| CAR | CAX | CAL | H7 | 0.4° | 0.0° |
| CAJ | CAU | CAX | CAI | 179.7° | 180.0° |
| CAJ | CAU | CAX | CAL | 179.9° | 180.0° |
| CAJ | CAU | CAI | CAC | 179.8° | 180.0° |
| CAU | CAJ | CAE | H2 | 178.7° | 180.0° |
| CAJ | CAU | CAI | H4 | 0.2° | 0.0° |
| CAU | CAX | CAL | CAD | 0.1° | 0.0° |
| CAX | CAU | CAI | CAC | 0.1° | 0.0° |
| CAX | CAU | CAJ | H3 | 179.2° | 180.0° |
| CAX | CAU | CAI | H4 | 179.9° | 180.0° |
| CAU | CAX | CAL | H7 | 179.9° | 179.9° |
| CAL | CAX | CAU | CAI | 0.2° | 0.0° |
| CAX | CAL | CAD | H7 | 180.0° | 179.9° |
| CAX | CAL | CAD | CAC | 0.1° | 0.1° |
| CAX | CAL | CAD | H6 | 179.9° | 180.0° |
| CAU | CAI | CAC | H4 | 180.0° | 180.0° |
| CAU | CAI | CAC | CAD | 0.0° | 0.1° |
| CAI | CAU | CAJ | H3 | 0.5° | 0.0° |
| CAU | CAI | CAC | H5 | 179.9° | 179.9° |
| CAL | CAD | CAC | CAI | 0.2° | 0.1° |
| CAL | CAD | CAC | H6 | 180.0° | 179.9° |
| CAL | CAD | CAC | H5 | 179.8° | 180.0° |
| CAI | CAC | CAD | H5 | 180.0° | 179.9° |
| CAI | CAC | CAD | H6 | 179.8° | 180.0° |
| CAD | CAC | CAI | H4 | 179.9° | 179.9° |
| CAC | CAD | CAL | H7 | 179.9° | 180.0° |
| H1 | CAG | CAE | H2 | 1.7° | 0.3° |
| H2 | CAE | CAJ | H3 | 1.3° | 0.0° |
| H4 | CAI | CAC | H5 | 0.1° | 0.1° |
| H5 | CAC | CAD | H6 | 0.2° | 0.1° |
| H6 | CAD | CAL | H7 | 0.1° | 0.1° |
| H12 | CAK | CAF | H13 | 0.2° | 0.2° |
| H13 | CAF | CAH | H14 | 0.3° | 0.3° |
