TDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAR | doub | 1.22Å | 1.23Å | |
| CAB | CAF | sing | 1.50Å | 1.39Å | |
| CAB | CAQ | doub | 1.29Å | 1.40Å | |
| CAC | CAD | doub | 1.36Å | 1.39Å | Aromatic |
| CAC | CAS | sing | 1.40Å | 1.39Å | Aromatic |
| CAD | CAT | sing | 1.41Å | 1.39Å | Aromatic |
| CAE | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.53Å | 1.55Å | |
| CAG | CAH | sing | 1.53Å | 1.54Å | |
| CAH | CAJ | sing | 1.53Å | 1.54Å | |
| CAI | CAK | sing | 1.53Å | 1.53Å | |
| CAI | NAN | sing | 1.46Å | 1.47Å | |
| CAJ | CAQ | sing | 1.50Å | 1.54Å | |
| CAK | CAQ | sing | 1.51Å | 1.53Å | |
| NAL | NAM | doub | 1.27Å | 1.24Å | Aromatic |
| NAL | SAP | sing | 1.57Å | 1.64Å | Aromatic |
| NAM | CAT | sing | 1.34Å | 1.35Å | Aromatic |
| NAN | CAR | sing | 1.35Å | 1.33Å | |
| NAO | CAR | sing | 1.35Å | 1.34Å | |
| NAO | CAS | sing | 1.40Å | 1.34Å | |
| SAP | CAU | sing | 1.76Å | 1.68Å | Aromatic |
| CAT | CAU | doub | 1.41Å | 1.39Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| NAN | HNAN | sing | 0.97Å | 1.00Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAR | NAN | 121.0° | 120.0° |
| OAA | CAR | NAO | 124.1° | 120.0° |
| CAF | CAB | CAQ | 126.9° | 124.1° |
| CAB | CAF | CAG | 112.5° | 110.1° |
| CAF | CAB | HAB | 116.5° | 117.9° |
| CAB | CAF | HAF | 108.5° | 109.4° |
| CAB | CAF | HAFA | 108.5° | 109.4° |
| CAB | CAQ | CAJ | 121.2° | 124.1° |
| CAB | CAQ | CAK | 117.7° | 118.0° |
| CAQ | CAB | HAB | 116.5° | 118.0° |
| CAD | CAC | CAS | 120.6° | 121.2° |
| CAC | CAD | CAT | 120.4° | 120.3° |
| CAD | CAC | HAC | 119.7° | 119.4° |
| CAC | CAD | HAD | 119.8° | 119.8° |
| CAC | CAS | CAE | 119.2° | 119.8° |
| CAC | CAS | NAO | 116.8° | 120.1° |
| CAS | CAC | HAC | 119.7° | 119.4° |
| CAD | CAT | NAM | 128.9° | 131.9° |
| CAD | CAT | CAU | 118.5° | 118.1° |
| CAT | CAD | HAD | 119.8° | 119.9° |
| CAS | CAE | CAU | 119.4° | 119.4° |
| CAE | CAS | NAO | 123.9° | 120.1° |
| CAS | CAE | HAE | 120.3° | 120.3° |
| CAE | CAU | SAP | 134.1° | 134.8° |
| CAE | CAU | CAT | 121.8° | 121.2° |
| CAU | CAE | HAE | 120.3° | 120.3° |
| CAF | CAG | CAH | 115.3° | 108.5° |
| CAG | CAF | HAF | 108.5° | 109.4° |
| CAG | CAF | HAFA | 108.5° | 109.4° |
| CAF | CAG | HAG | 107.6° | 109.6° |
| CAF | CAG | HAGA | 107.6° | 109.6° |
| CAG | CAH | CAJ | 111.2° | 108.4° |
| CAH | CAG | HAG | 107.6° | 109.6° |
| CAH | CAG | HAGA | 107.6° | 109.7° |
| CAG | CAH | HAH | 108.9° | 109.6° |
| CAG | CAH | HAHA | 108.9° | 109.6° |
| CAH | CAJ | CAQ | 111.4° | 110.2° |
| CAJ | CAH | HAH | 108.9° | 109.6° |
| CAJ | CAH | HAHA | 108.9° | 109.6° |
| CAH | CAJ | HAJ | 108.8° | 109.3° |
| CAH | CAJ | HAJA | 108.8° | 109.3° |
| CAK | CAI | NAN | 107.3° | 109.5° |
| CAI | CAK | CAQ | 112.6° | 109.5° |
| CAK | CAI | HAI | 110.2° | 109.5° |
| CAK | CAI | HAIA | 110.2° | 109.5° |
| CAI | CAK | HAK | 108.4° | 109.5° |
| CAI | CAK | HAKA | 108.4° | 109.5° |
| CAI | NAN | CAR | 121.3° | 120.0° |
| NAN | CAI | HAI | 110.2° | 109.4° |
| NAN | CAI | HAIA | 110.2° | 109.5° |
| CAI | NAN | HNAN | 119.3° | 119.9° |
| CAJ | CAQ | CAK | 121.0° | 118.0° |
| CAQ | CAJ | HAJ | 108.9° | 109.4° |
| CAQ | CAJ | HAJA | 108.9° | 109.4° |
| CAQ | CAK | HAK | 108.4° | 109.4° |
| CAQ | CAK | HAKA | 108.5° | 109.4° |
| NAM | NAL | SAP | 108.7° | 110.6° |
| NAL | NAM | CAT | 117.9° | 120.0° |
| NAL | SAP | CAU | 96.7° | 95.4° |
| NAM | CAT | CAU | 112.7° | 110.0° |
| NAN | CAR | NAO | 114.9° | 120.0° |
| CAR | NAN | HNAN | 119.4° | 120.0° |
| CAR | NAO | CAS | 129.7° | 120.0° |
| CAR | NAO | HNAO | 115.1° | 120.0° |
| CAS | NAO | HNAO | 115.2° | 119.9° |
| SAP | CAU | CAT | 104.1° | 104.0° |
| HAF | CAF | HAFA | 110.4° | 109.2° |
| HAG | CAG | HAGA | 111.3° | 109.8° |
| HAH | CAH | HAHA | 110.1° | 109.9° |
| HAI | CAI | HAIA | 108.8° | 109.5° |
| HAJ | CAJ | HAJA | 110.1° | 109.2° |
| HAK | CAK | HAKA | 110.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAR | NAN | CAI | 0.5° | 0.0° |
| OAA | CAR | NAN | NAO | 177.6° | 180.0° |
| OAA | CAR | NAO | CAS | 5.0° | 5.3° |
| OAA | CAR | NAN | HNAN | 179.5° | 180.0° |
| OAA | CAR | NAO | HNAO | 175.0° | 174.7° |
| CAF | CAB | CAQ | HAB | 180.0° | 179.6° |
| CAB | CAF | CAG | HAF | 120.0° | 120.2° |
| CAB | CAF | CAG | HAFA | 120.0° | 120.2° |
| CAB | CAF | CAG | CAH | 36.6° | 49.4° |
| CAF | CAB | CAQ | CAJ | 0.6° | 0.4° |
| CAF | CAB | CAQ | CAK | 179.5° | 179.5° |
| CAB | CAF | HAF | HAFA | 118.7° | 119.7° |
| CAB | CAF | CAG | HAG | 83.4° | 169.1° |
| CAB | CAF | CAG | HAGA | 156.6° | 70.3° |
| CAQ | CAB | CAF | CAG | 9.5° | 17.1° |
| CAB | CAQ | CAJ | CAH | 17.9° | 17.1° |
| CAB | CAQ | CAK | CAI | 158.5° | 95.0° |
| CAB | CAQ | CAJ | CAK | 179.8° | 180.0° |
| CAQ | CAB | CAF | HAF | 129.5° | 103.1° |
| CAQ | CAB | CAF | HAFA | 110.6° | 137.3° |
| CAB | CAQ | CAJ | HAJ | 102.1° | 137.3° |
| CAB | CAQ | CAJ | HAJA | 137.9° | 103.1° |
| CAB | CAQ | CAK | HAK | 38.6° | 25.1° |
| CAB | CAQ | CAK | HAKA | 81.5° | 145.0° |
| CAD | CAC | CAS | HAC | 180.0° | 179.6° |
| CAC | CAD | CAT | HAD | 180.0° | 179.9° |
| CAD | CAC | CAS | CAE | 0.9° | 0.1° |
| CAC | CAD | CAT | NAM | 179.7° | 180.0° |
| CAD | CAC | CAS | NAO | 178.8° | 180.0° |
| CAC | CAD | CAT | CAU | 0.6° | 0.1° |
| CAS | CAC | CAD | CAT | 0.6° | 0.1° |
| CAC | CAS | CAE | NAO | 177.8° | 180.0° |
| CAC | CAS | CAE | CAU | 1.2° | 0.0° |
| CAC | CAS | NAO | CAR | 167.3° | 146.7° |
| CAS | CAC | CAD | HAD | 179.4° | 180.0° |
| CAC | CAS | CAE | HAE | 178.8° | 179.9° |
| CAC | CAS | NAO | HNAO | 12.7° | 33.3° |
| CAD | CAT | CAU | CAE | 0.9° | 0.1° |
| CAD | CAT | NAM | NAL | 180.0° | 180.0° |
| CAD | CAT | NAM | CAU | 179.2° | 179.9° |
| CAD | CAT | CAU | SAP | 179.6° | 180.0° |
| CAT | CAD | CAC | HAC | 179.4° | 179.7° |
| CAS | CAE | CAU | HAE | 180.0° | 180.0° |
| CAE | CAS | NAO | CAR | 14.9° | 33.2° |
| CAS | CAE | CAU | SAP | 179.5° | 180.0° |
| CAS | CAE | CAU | CAT | 1.2° | 0.0° |
| CAE | CAS | CAC | HAC | 179.1° | 179.7° |
| CAE | CAS | NAO | HNAO | 165.1° | 146.7° |
| CAE | CAU | SAP | NAL | 179.3° | 180.0° |
| CAE | CAU | CAT | NAM | 179.8° | 180.0° |
| CAU | CAE | CAS | NAO | 179.0° | 180.0° |
| CAE | CAU | SAP | CAT | 179.3° | 180.0° |
| CAF | CAG | CAH | HAG | 120.0° | 119.7° |
| CAF | CAG | CAH | HAGA | 120.0° | 119.7° |
| CAF | CAG | CAH | CAJ | 54.4° | 67.4° |
| CAG | CAF | CAB | HAB | 170.5° | 162.6° |
| CAG | CAF | HAF | HAFA | 118.8° | 119.6° |
| CAF | CAG | HAG | HAGA | 117.6° | 120.5° |
| CAF | CAG | CAH | HAH | 174.4° | 52.2° |
| CAF | CAG | CAH | HAHA | 65.6° | 172.9° |
| CAG | CAH | CAJ | HAH | 120.0° | 119.6° |
| CAG | CAH | CAJ | HAHA | 120.0° | 119.7° |
| CAG | CAH | CAJ | CAQ | 42.7° | 49.4° |
| CAH | CAG | CAF | HAF | 156.6° | 70.8° |
| CAH | CAG | CAF | HAFA | 83.4° | 169.7° |
| CAH | CAG | HAG | HAGA | 117.6° | 120.5° |
| CAG | CAH | HAH | HAHA | 119.3° | 120.6° |
| CAG | CAH | CAJ | HAJ | 77.3° | 169.7° |
| CAG | CAH | CAJ | HAJA | 162.7° | 70.8° |
| CAH | CAJ | CAQ | HAJ | 120.0° | 120.2° |
| CAH | CAJ | CAQ | HAJA | 120.0° | 120.2° |
| CAH | CAJ | CAQ | CAK | 162.3° | 162.9° |
| CAJ | CAH | CAG | HAG | 65.6° | 172.9° |
| CAJ | CAH | CAG | HAGA | 174.5° | 52.3° |
| CAJ | CAH | HAH | HAHA | 119.3° | 120.6° |
| CAH | CAJ | HAJ | HAJA | 119.2° | 119.6° |
| CAK | CAI | NAN | HAI | 120.0° | 120.1° |
| CAK | CAI | NAN | HAIA | 120.0° | 120.0° |
| CAI | CAK | CAQ | CAJ | 21.3° | 85.0° |
| CAI | CAK | CAQ | HAK | 120.0° | 120.0° |
| CAI | CAK | CAQ | HAKA | 120.0° | 120.0° |
| CAK | CAI | NAN | CAR | 119.7° | 180.0° |
| CAK | CAI | HAI | HAIA | 120.9° | 120.0° |
| CAI | CAK | HAK | HAKA | 118.7° | 120.1° |
| CAK | CAI | NAN | HNAN | 60.3° | 0.0° |
| NAN | CAI | CAK | CAQ | 165.8° | 180.0° |
| CAI | NAN | CAR | HNAN | 180.0° | 180.0° |
| CAI | NAN | CAR | NAO | 178.2° | 180.0° |
| NAN | CAI | HAI | HAIA | 120.9° | 120.0° |
| NAN | CAI | CAK | HAK | 45.8° | 60.0° |
| NAN | CAI | CAK | HAKA | 74.2° | 60.0° |
| CAJ | CAQ | CAB | HAB | 179.4° | 179.2° |
| CAQ | CAJ | CAH | HAH | 162.7° | 70.2° |
| CAQ | CAJ | CAH | HAHA | 77.3° | 169.1° |
| CAQ | CAJ | HAJ | HAJA | 119.3° | 119.7° |
| CAJ | CAQ | CAK | HAK | 141.3° | 155.0° |
| CAJ | CAQ | CAK | HAKA | 98.7° | 35.0° |
| CAK | CAQ | CAB | HAB | 0.5° | 0.8° |
| CAQ | CAK | CAI | HAI | 45.8° | 60.0° |
| CAQ | CAK | CAI | HAIA | 74.2° | 60.0° |
| CAK | CAQ | CAJ | HAJ | 77.7° | 42.6° |
| CAK | CAQ | CAJ | HAJA | 42.3° | 76.9° |
| CAQ | CAK | HAK | HAKA | 118.7° | 119.9° |
| NAM | NAL | SAP | CAU | 0.4° | 0.1° |
| NAL | NAM | CAT | CAU | 0.8° | 0.1° |
| SAP | NAL | NAM | CAT | 0.8° | 0.1° |
| NAL | SAP | CAU | CAT | 0.0° | 0.0° |
| NAM | CAT | CAU | SAP | 0.4° | 0.0° |
| NAM | CAT | CAD | HAD | 0.3° | 0.1° |
| NAN | CAR | NAO | CAS | 177.4° | 174.7° |
| CAR | NAN | CAI | HAI | 0.3° | 60.0° |
| CAR | NAN | CAI | HAIA | 120.3° | 60.0° |
| NAN | CAR | NAO | HNAO | 2.5° | 5.3° |
| CAR | NAO | CAS | HNAO | 180.0° | 180.0° |
| NAO | CAR | NAN | HNAN | 1.8° | 0.0° |
| NAO | CAS | CAC | HAC | 1.1° | 0.3° |
| NAO | CAS | CAE | HAE | 1.0° | 0.0° |
| SAP | CAU | CAE | HAE | 0.5° | 0.0° |
| CAU | CAT | CAD | HAD | 179.4° | 180.0° |
| CAT | CAU | CAE | HAE | 178.8° | 179.9° |
| HAB | CAB | CAF | HAF | 50.5° | 77.2° |
| HAB | CAB | CAF | HAFA | 69.5° | 42.3° |
| HAC | CAC | CAD | HAD | 0.6° | 0.3° |
| HAF | CAF | CAG | HAG | 36.6° | 48.9° |
| HAF | CAF | CAG | HAGA | 83.4° | 169.5° |
| HAFA | CAF | CAG | HAG | 156.6° | 70.7° |
| HAFA | CAF | CAG | HAGA | 36.6° | 50.0° |
| HAG | CAG | CAH | HAH | 54.4° | 67.4° |
| HAG | CAG | CAH | HAHA | 174.4° | 53.2° |
| HAGA | CAG | CAH | HAH | 65.6° | 171.9° |
| HAGA | CAG | CAH | HAHA | 54.5° | 67.4° |
| HAH | CAH | CAJ | HAJ | 42.7° | 50.0° |
| HAH | CAH | CAJ | HAJA | 77.3° | 169.5° |
| HAHA | CAH | CAJ | HAJ | 162.7° | 70.7° |
| HAHA | CAH | CAJ | HAJA | 42.8° | 48.8° |
| HAI | CAI | CAK | HAK | 74.2° | 60.0° |
| HAI | CAI | CAK | HAKA | 165.8° | 180.0° |
| HAI | CAI | NAN | HNAN | 179.7° | 120.0° |
| HAIA | CAI | CAK | HAK | 165.8° | 180.0° |
| HAIA | CAI | CAK | HAKA | 45.8° | 60.0° |
| HAIA | CAI | NAN | HNAN | 59.7° | 120.0° |
