2CT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAP | CAA | sing | 1.43Å | 1.40Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | OAQ | sing | 1.43Å | 1.44Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAS | OAC | doub | 1.21Å | 1.25Å | |
| PAY | OAD | sing | 1.61Å | 1.53Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| PAY | OAE | sing | 1.61Å | 1.57Å | |
| OAE | HOAE | sing | 0.97Å | 0.95Å | |
| OAF | PAY | doub | 1.48Å | 1.58Å | |
| CAI | CAG | doub | 1.38Å | 1.41Å | Aromatic |
| CAG | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAK | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAW | sing | 1.39Å | 1.41Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAL | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAX | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAV | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAU | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAT | doub | 1.39Å | 1.37Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| OAR | CAN | sing | 1.43Å | 1.47Å | |
| CAN | CAS | sing | 1.51Å | 1.52Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| NAO | CAS | sing | 1.35Å | 1.34Å | |
| NAO | CAU | sing | 1.40Å | 1.33Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å | |
| CAT | OAP | sing | 1.36Å | 1.37Å | |
| OAQ | CAV | sing | 1.36Å | 1.33Å | |
| OAR | CAW | sing | 1.36Å | 1.38Å | |
| CAV | CAU | doub | 1.39Å | 1.37Å | Aromatic |
| CAW | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CAX | PAY | sing | 1.81Å | 1.88Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAP | CAA | HAA | 109.5° | 109.5° |
| OAP | CAA | HAAA | 109.5° | 109.5° |
| OAP | CAA | HAAB | 109.5° | 109.5° |
| CAA | OAP | CAT | 111.3° | 117.0° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| OAQ | CAB | HAB | 109.5° | 109.5° |
| OAQ | CAB | HABA | 109.5° | 109.5° |
| OAQ | CAB | HABB | 109.4° | 109.4° |
| CAB | OAQ | CAV | 96.6° | 117.0° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| OAC | CAS | CAN | 119.1° | 120.0° |
| OAC | CAS | NAO | 124.9° | 120.0° |
| PAY | OAD | HOAD | 109.5° | 114.0° |
| OAD | PAY | OAE | 105.5° | 109.5° |
| OAD | PAY | OAF | 111.0° | 109.5° |
| OAD | PAY | CAX | 111.3° | 109.5° |
| PAY | OAE | HOAE | 109.5° | 114.0° |
| OAE | PAY | OAF | 119.9° | 109.5° |
| OAE | PAY | CAX | 106.8° | 109.4° |
| OAF | PAY | CAX | 102.4° | 109.5° |
| CAI | CAG | CAH | 120.9° | 120.0° |
| CAI | CAG | HAG | 119.5° | 120.0° |
| CAG | CAI | CAW | 118.1° | 119.9° |
| CAG | CAI | HAI | 121.0° | 120.0° |
| CAH | CAG | HAG | 119.6° | 120.0° |
| CAG | CAH | CAK | 120.1° | 120.2° |
| CAG | CAH | HAH | 119.9° | 119.9° |
| CAK | CAH | HAH | 120.0° | 120.0° |
| CAH | CAK | CAX | 119.1° | 120.0° |
| CAH | CAK | HAK | 120.5° | 120.0° |
| CAW | CAI | HAI | 120.9° | 120.0° |
| CAI | CAW | OAR | 123.3° | 120.0° |
| CAI | CAW | CAX | 120.6° | 119.9° |
| CAL | CAJ | CAT | 120.1° | 120.2° |
| CAL | CAJ | HAJ | 119.9° | 119.9° |
| CAJ | CAL | CAV | 118.8° | 120.1° |
| CAJ | CAL | HAL | 120.6° | 120.0° |
| CAT | CAJ | HAJ | 120.0° | 119.9° |
| CAJ | CAT | CAM | 119.7° | 120.0° |
| CAJ | CAT | OAP | 123.2° | 120.0° |
| CAX | CAK | HAK | 120.5° | 120.0° |
| CAK | CAX | CAW | 121.1° | 119.9° |
| CAK | CAX | PAY | 120.7° | 120.0° |
| CAV | CAL | HAL | 120.6° | 119.9° |
| CAL | CAV | OAQ | 119.4° | 120.1° |
| CAL | CAV | CAU | 121.0° | 119.9° |
| CAU | CAM | CAT | 120.7° | 119.9° |
| CAU | CAM | HAM | 119.7° | 120.0° |
| CAM | CAU | NAO | 118.2° | 120.1° |
| CAM | CAU | CAV | 119.6° | 119.9° |
| CAT | CAM | HAM | 119.6° | 120.1° |
| CAM | CAT | OAP | 117.1° | 120.0° |
| OAR | CAN | CAS | 107.5° | 109.5° |
| OAR | CAN | HAN | 110.1° | 109.5° |
| OAR | CAN | HANA | 110.1° | 109.4° |
| CAN | OAR | CAW | 122.6° | 117.0° |
| CAS | CAN | HAN | 110.1° | 109.5° |
| CAS | CAN | HANA | 110.1° | 109.5° |
| CAN | CAS | NAO | 115.9° | 120.0° |
| HAN | CAN | HANA | 108.8° | 109.5° |
| CAS | NAO | CAU | 118.9° | 120.0° |
| CAS | NAO | HNAO | 120.6° | 120.0° |
| CAU | NAO | HNAO | 120.6° | 120.0° |
| NAO | CAU | CAV | 122.2° | 120.0° |
| OAQ | CAV | CAU | 119.6° | 120.0° |
| OAR | CAW | CAX | 116.2° | 120.1° |
| CAW | CAX | PAY | 118.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAP | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAP | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAP | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | OAP | CAT | CAJ | 26.5° | 0.0° |
| CAA | OAP | CAT | CAM | 153.2° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | OAP | CAT | 180.0° | 180.0° |
| HAAA | CAA | OAP | CAT | 60.0° | 60.0° |
| HAAB | CAA | OAP | CAT | 60.0° | 60.0° |
| OAQ | CAB | HAB | HABA | 120.0° | 120.0° |
| OAQ | CAB | HAB | HABB | 120.0° | 120.0° |
| OAQ | CAB | HABA | HABB | 120.0° | 119.9° |
| CAB | OAQ | CAV | CAL | 11.3° | 0.1° |
| CAB | OAQ | CAV | CAU | 168.4° | 179.9° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | OAQ | CAV | 180.0° | 59.9° |
| HABA | CAB | OAQ | CAV | 60.0° | 180.0° |
| HABB | CAB | OAQ | CAV | 60.0° | 60.0° |
| OAC | CAS | CAN | OAR | 155.3° | 0.0° |
| OAC | CAS | CAN | NAO | 177.0° | 180.0° |
| OAC | CAS | CAN | HAN | 84.7° | 120.0° |
| OAC | CAS | CAN | HANA | 35.3° | 119.9° |
| OAC | CAS | NAO | CAU | 7.3° | 4.4° |
| OAC | CAS | NAO | HNAO | 172.6° | 175.6° |
| OAD | PAY | OAE | OAF | 125.9° | 120.0° |
| OAD | PAY | OAE | CAX | 118.5° | 120.0° |
| OAD | PAY | OAE | HOAE | 125.9° | 60.0° |
| OAD | PAY | OAF | CAX | 118.8° | 120.0° |
| OAD | PAY | CAX | CAK | 133.9° | 30.8° |
| OAD | PAY | CAX | CAW | 49.8° | 149.9° |
| HOAD | OAD | PAY | OAE | 131.2° | 60.0° |
| HOAD | OAD | PAY | OAF | 0.0° | 60.0° |
| HOAD | OAD | PAY | CAX | 113.3° | 180.0° |
| OAE | PAY | OAF | CAX | 117.9° | 120.0° |
| OAE | PAY | CAX | CAK | 19.3° | 150.8° |
| OAE | PAY | CAX | CAW | 164.4° | 30.0° |
| HOAE | OAE | PAY | OAF | 0.0° | 180.0° |
| HOAE | OAE | PAY | CAX | 115.6° | 60.0° |
| OAF | PAY | CAX | CAK | 107.5° | 89.2° |
| OAF | PAY | CAX | CAW | 68.8° | 90.0° |
| CAI | CAG | CAH | HAG | 180.0° | 179.7° |
| CAI | CAG | CAH | CAK | 2.0° | 0.3° |
| CAI | CAG | CAH | HAH | 178.0° | 179.8° |
| CAG | CAI | CAW | HAI | 180.0° | 179.9° |
| CAG | CAI | CAW | OAR | 179.8° | 179.9° |
| CAG | CAI | CAW | CAX | 1.3° | 0.5° |
| CAG | CAH | CAK | HAH | 180.0° | 179.9° |
| CAH | CAG | CAI | CAW | 0.7° | 0.0° |
| CAH | CAG | CAI | HAI | 179.3° | 179.9° |
| CAG | CAH | CAK | CAX | 4.0° | 0.0° |
| CAG | CAH | CAK | HAK | 176.0° | 179.9° |
| HAG | CAG | CAH | CAK | 177.9° | 180.0° |
| HAG | CAG | CAH | HAH | 2.0° | 0.1° |
| HAG | CAG | CAI | CAW | 179.3° | 179.7° |
| HAG | CAG | CAI | HAI | 0.7° | 0.2° |
| CAH | CAK | CAX | HAK | 180.0° | 179.9° |
| CAH | CAK | CAX | CAW | 4.7° | 0.5° |
| CAH | CAK | CAX | PAY | 179.1° | 179.7° |
| HAH | CAH | CAK | CAX | 176.0° | 179.9° |
| HAH | CAH | CAK | HAK | 3.9° | 0.0° |
| CAI | CAW | CAX | CAK | 3.3° | 0.8° |
| CAI | CAW | OAR | CAN | 25.2° | 0.0° |
| CAI | CAW | OAR | CAX | 178.6° | 179.5° |
| CAI | CAW | CAX | PAY | 179.7° | 180.0° |
| HAI | CAI | CAW | OAR | 0.2° | 0.0° |
| HAI | CAI | CAW | CAX | 178.7° | 179.5° |
| CAL | CAJ | CAT | HAJ | 180.0° | 179.8° |
| CAJ | CAL | CAV | HAL | 180.0° | 180.0° |
| CAL | CAJ | CAT | CAM | 1.4° | 0.2° |
| CAL | CAJ | CAT | OAP | 178.9° | 179.8° |
| CAJ | CAL | CAV | OAQ | 179.4° | 180.0° |
| CAJ | CAL | CAV | CAU | 0.9° | 0.0° |
| CAT | CAJ | CAL | CAV | 1.9° | 0.0° |
| CAT | CAJ | CAL | HAL | 178.1° | 180.0° |
| CAJ | CAT | CAM | CAU | 0.1° | 0.5° |
| CAJ | CAT | CAM | OAP | 179.7° | 180.0° |
| CAJ | CAT | CAM | HAM | 179.9° | 180.0° |
| HAJ | CAJ | CAL | CAV | 178.1° | 179.8° |
| HAJ | CAJ | CAL | HAL | 1.9° | 0.2° |
| HAJ | CAJ | CAT | CAM | 178.6° | 180.0° |
| HAJ | CAJ | CAT | OAP | 1.1° | 0.0° |
| CAK | CAX | CAW | OAR | 178.0° | 179.7° |
| CAK | CAX | CAW | PAY | 176.3° | 179.2° |
| HAK | CAK | CAX | CAW | 175.4° | 179.6° |
| HAK | CAK | CAX | PAY | 0.9° | 0.3° |
| CAL | CAV | CAU | CAM | 0.6° | 0.3° |
| CAL | CAV | CAU | NAO | 178.9° | 179.8° |
| CAL | CAV | OAQ | CAU | 179.7° | 180.0° |
| HAL | CAL | CAV | OAQ | 0.6° | 0.0° |
| HAL | CAL | CAV | CAU | 179.1° | 179.9° |
| CAU | CAM | CAT | HAM | 180.0° | 179.5° |
| CAM | CAU | NAO | CAS | 60.9° | 34.6° |
| CAM | CAU | NAO | CAV | 178.3° | 179.5° |
| CAM | CAU | NAO | HNAO | 119.1° | 145.4° |
| CAU | CAM | CAT | OAP | 179.6° | 179.5° |
| CAM | CAU | CAV | OAQ | 179.1° | 179.7° |
| CAT | CAM | CAU | NAO | 179.5° | 180.0° |
| CAT | CAM | CAU | CAV | 1.1° | 0.5° |
| HAM | CAM | CAU | NAO | 0.6° | 0.5° |
| HAM | CAM | CAT | OAP | 0.4° | 0.0° |
| HAM | CAM | CAU | CAV | 178.9° | 180.0° |
| OAR | CAN | CAS | HAN | 120.0° | 120.0° |
| OAR | CAN | CAS | HANA | 120.0° | 120.0° |
| OAR | CAN | HAN | HANA | 120.8° | 120.0° |
| OAR | CAN | CAS | NAO | 27.7° | 180.0° |
| CAN | OAR | CAW | CAX | 153.4° | 179.5° |
| CAS | CAN | HAN | HANA | 120.8° | 120.0° |
| CAN | CAS | NAO | CAU | 175.9° | 175.6° |
| CAN | CAS | NAO | HNAO | 4.1° | 4.4° |
| CAS | CAN | OAR | CAW | 143.0° | 180.0° |
| HAN | CAN | CAS | NAO | 92.3° | 60.0° |
| HAN | CAN | OAR | CAW | 97.0° | 60.0° |
| HANA | CAN | CAS | NAO | 147.7° | 60.0° |
| HANA | CAN | OAR | CAW | 23.0° | 60.0° |
| CAS | NAO | CAU | HNAO | 180.0° | 180.0° |
| CAS | NAO | CAU | CAV | 120.8° | 144.9° |
| NAO | CAU | CAV | OAQ | 0.8° | 0.2° |
| HNAO | NAO | CAU | CAV | 59.2° | 35.1° |
| OAR | CAW | CAX | PAY | 1.7° | 0.5° |
