IUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | NAC | sing | 1.21Å | 1.34Å | Aromatic |
| OAD | NAE | sing | 1.21Å | 1.35Å | Aromatic |
| NAC | CAB | doub | 1.31Å | 1.34Å | Aromatic |
| NAE | CAA | doub | 1.32Å | 1.33Å | Aromatic |
| CAB | CAA | sing | 1.48Å | 1.43Å | Aromatic |
| CAB | NAF | sing | 1.39Å | 1.34Å | |
| CAA | CAG | sing | 1.48Å | 1.44Å | |
| OAP | NAO | sing | 1.42Å | 1.17Å | |
| CAG | NAO | doub | 1.30Å | 1.36Å | |
| CAG | NAH | sing | 1.39Å | 1.25Å | |
| NAH | CAI | sing | 1.40Å | 1.32Å | |
| CAI | CAJ | doub | 1.39Å | 1.37Å | Aromatic |
| CAI | CAN | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAM | doub | 1.38Å | 1.37Å | Aromatic |
| CAK | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAL | sing | 1.39Å | 1.37Å | Aromatic |
| CAM | CL | sing | 1.74Å | 1.79Å | |
| CAL | FAR | sing | 1.35Å | 1.33Å | |
| CAK | H1 | sing | 1.08Å | 1.08Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAN | H3 | sing | 1.08Å | 1.08Å | |
| NAH | H4 | sing | 0.97Å | 1.00Å | |
| OAP | H5 | sing | 0.97Å | 0.95Å | |
| NAF | H6 | sing | 0.97Å | 1.00Å | |
| NAF | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAC | OAD | NAE | 118.9° | 116.1° |
| OAD | NAC | CAB | 99.1° | 109.5° |
| OAD | NAE | CAA | 103.3° | 109.4° |
| NAC | CAB | CAA | 112.8° | 102.5° |
| NAC | CAB | NAF | 121.0° | 128.7° |
| NAE | CAA | CAB | 105.8° | 102.5° |
| NAE | CAA | CAG | 136.0° | 128.7° |
| CAA | CAB | NAF | 126.1° | 128.7° |
| CAB | CAA | CAG | 117.6° | 128.8° |
| CAB | NAF | H6 | 109.5° | 120.0° |
| CAB | NAF | H7 | 109.5° | 120.0° |
| CAA | CAG | NAO | 130.3° | 120.0° |
| CAA | CAG | NAH | 119.6° | 120.0° |
| OAP | NAO | CAG | 108.9° | 120.0° |
| NAO | OAP | H5 | 109.5° | 114.0° |
| NAO | CAG | NAH | 105.1° | 120.0° |
| CAG | NAH | CAI | 139.6° | 120.0° |
| CAG | NAH | H4 | 110.2° | 120.0° |
| NAH | CAI | CAJ | 107.4° | 120.1° |
| NAH | CAI | CAN | 130.2° | 120.0° |
| CAI | NAH | H4 | 110.2° | 120.0° |
| CAJ | CAI | CAN | 122.0° | 119.9° |
| CAI | CAJ | CAK | 118.6° | 120.0° |
| CAI | CAJ | H2 | 120.7° | 120.0° |
| CAI | CAN | CAM | 118.7° | 119.9° |
| CAI | CAN | H3 | 120.6° | 120.0° |
| CAJ | CAK | CAL | 119.0° | 120.1° |
| CAJ | CAK | H1 | 120.5° | 119.9° |
| CAK | CAJ | H2 | 120.7° | 120.0° |
| CAN | CAM | CAL | 119.8° | 120.0° |
| CAN | CAM | CL | 122.1° | 120.0° |
| CAM | CAN | H3 | 120.6° | 120.1° |
| CAK | CAL | CAM | 121.8° | 120.1° |
| CAK | CAL | FAR | 120.7° | 119.9° |
| CAL | CAK | H1 | 120.5° | 120.0° |
| CAL | CAM | CL | 118.0° | 120.0° |
| CAM | CAL | FAR | 117.5° | 120.0° |
| H6 | NAF | H7 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAC | OAD | NAE | CAA | 1.4° | 0.4° |
| OAD | NAC | CAB | CAA | 3.1° | 0.1° |
| OAD | NAC | CAB | NAF | 179.1° | 180.0° |
| NAE | OAD | NAC | CAB | 1.1° | 0.2° |
| OAD | NAE | CAA | CAB | 3.1° | 0.4° |
| OAD | NAE | CAA | CAG | 173.7° | 179.9° |
| NAC | CAB | CAA | NAE | 4.2° | 0.3° |
| NAC | CAB | CAA | NAF | 175.8° | 180.0° |
| NAC | CAB | CAA | CAG | 176.9° | 180.0° |
| NAC | CAB | NAF | H6 | 0.0° | 172.5° |
| NAC | CAB | NAF | H7 | 120.0° | 7.5° |
| NAE | CAA | CAB | CAG | 172.7° | 179.7° |
| NAE | CAA | CAB | NAF | 180.0° | 179.7° |
| NAE | CAA | CAG | NAO | 138.3° | 8.2° |
| NAE | CAA | CAG | NAH | 70.7° | 171.9° |
| CAB | CAA | CAG | NAO | 51.9° | 172.2° |
| CAB | CAA | CAG | NAH | 99.1° | 7.7° |
| CAA | CAB | NAF | H6 | 175.5° | 7.5° |
| CAA | CAB | NAF | H7 | 64.5° | 172.5° |
| NAF | CAB | CAA | CAG | 7.3° | 0.1° |
| CAB | NAF | H6 | H7 | 120.0° | 180.0° |
| CAA | CAG | NAO | OAP | 25.2° | 5.2° |
| CAA | CAG | NAO | NAH | 154.1° | 179.9° |
| CAA | CAG | NAH | CAI | 19.6° | 174.4° |
| CAA | CAG | NAH | H4 | 160.3° | 5.7° |
| OAP | NAO | CAG | NAH | 128.9° | 174.9° |
| NAO | CAG | NAH | CAI | 177.1° | 5.6° |
| NAO | CAG | NAH | H4 | 2.9° | 174.3° |
| CAG | NAO | OAP | H5 | 180.0° | 180.0° |
| CAG | NAH | CAI | H4 | 180.0° | 179.9° |
| CAG | NAH | CAI | CAJ | 91.2° | 144.6° |
| CAG | NAH | CAI | CAN | 81.4° | 35.7° |
| NAH | CAI | CAJ | CAN | 173.3° | 179.6° |
| NAH | CAI | CAJ | CAK | 172.7° | 179.9° |
| NAH | CAI | CAN | CAM | 169.2° | 179.9° |
| NAH | CAI | CAJ | H2 | 7.3° | 0.0° |
| NAH | CAI | CAN | H3 | 10.8° | 0.4° |
| CAI | CAJ | CAK | H2 | 180.0° | 180.0° |
| CAJ | CAI | CAN | CAM | 2.5° | 0.3° |
| CAI | CAJ | CAK | CAL | 1.0° | 0.0° |
| CAI | CAJ | CAK | H1 | 179.0° | 180.0° |
| CAJ | CAI | CAN | H3 | 177.6° | 180.0° |
| CAJ | CAI | NAH | H4 | 88.8° | 35.3° |
| CAN | CAI | CAJ | CAK | 0.6° | 0.3° |
| CAI | CAN | CAM | H3 | 180.0° | 179.7° |
| CAI | CAN | CAM | CAL | 2.8° | 0.0° |
| CAI | CAN | CAM | CL | 178.4° | 180.0° |
| CAN | CAI | CAJ | H2 | 179.4° | 179.7° |
| CAN | CAI | NAH | H4 | 98.6° | 144.4° |
| CAJ | CAK | CAL | H1 | 180.0° | 180.0° |
| CAJ | CAK | CAL | CAM | 0.6° | 0.3° |
| CAJ | CAK | CAL | FAR | 179.6° | 180.0° |
| CAN | CAM | CAL | CAK | 1.3° | 0.3° |
| CAN | CAM | CAL | CL | 178.9° | 180.0° |
| CAN | CAM | CAL | FAR | 178.5° | 180.0° |
| CAK | CAL | CAM | FAR | 179.7° | 179.7° |
| CAK | CAL | CAM | CL | 179.9° | 179.7° |
| CAL | CAK | CAJ | H2 | 179.0° | 180.0° |
| CAM | CAL | CAK | H1 | 179.4° | 179.8° |
| CAL | CAM | CAN | H3 | 177.3° | 179.7° |
| CL | CAM | CAL | FAR | 0.4° | 0.0° |
| CL | CAM | CAN | H3 | 1.5° | 0.3° |
| FAR | CAL | CAK | H1 | 0.4° | 0.1° |
| H1 | CAK | CAJ | H2 | 1.0° | 0.1° |
