DRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CAN | sing | 1.43Å | 1.54Å | Aromatic |
| CAO | CAZ | doub | 1.40Å | 1.52Å | Aromatic |
| CAO | CAP | sing | 1.42Å | 1.45Å | Aromatic |
| CAP | CAQ | doub | 1.40Å | 1.45Å | Aromatic |
| CAP | HAP | sing | 1.09Å | 1.08Å | |
| CAQ | CBB | sing | 1.39Å | 1.43Å | Aromatic |
| CAQ | CLR | sing | 1.72Å | 1.77Å | |
| CBB | CBA | doub | 1.40Å | 1.44Å | Aromatic |
| CBB | HBB | sing | 1.09Å | 1.08Å | |
| CBA | CAZ | sing | 1.41Å | 1.43Å | Aromatic |
| CBA | HBA | sing | 1.09Å | 1.08Å | |
| CAZ | SBC | sing | 1.72Å | 1.88Å | Aromatic |
| SBC | CAY | sing | 1.71Å | 1.87Å | Aromatic |
| CAY | CAN | doub | 1.37Å | 1.45Å | Aromatic |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAN | CAM | sing | 1.50Å | 1.54Å | |
| CAM | CAL | sing | 1.52Å | 1.57Å | |
| CAM | PAD | sing | 1.81Å | 1.82Å | |
| CAM | HAM | sing | 1.10Å | 1.10Å | |
| PAD | OAE | doub | 1.49Å | 1.60Å | |
| PAD | OAB | sing | 1.61Å | 1.63Å | |
| PAD | OAC | sing | 1.61Å | 1.49Å | |
| OAB | HOAB | sing | 0.98Å | 0.95Å | |
| OAC | HOAC | sing | 0.98Å | 0.95Å | |
| CAL | OAX | doub | 1.23Å | 1.23Å | |
| CAL | NAK | sing | 1.40Å | 1.36Å | |
| NAK | CAW | sing | 1.40Å | 1.37Å | |
| NAK | HNAK | sing | 1.03Å | 1.00Å | |
| CAW | CAJ | doub | 1.39Å | 1.44Å | Aromatic |
| CAW | CAV | sing | 1.39Å | 1.44Å | Aromatic |
| CAV | CAU | doub | 1.40Å | 1.43Å | Aromatic |
| CAV | HAV | sing | 1.09Å | 1.08Å | |
| CAU | CAH | sing | 1.42Å | 1.46Å | Aromatic |
| CAU | CAT | sing | 1.40Å | 1.43Å | Aromatic |
| CAT | CAS | doub | 1.40Å | 1.44Å | Aromatic |
| CAT | HAT | sing | 1.09Å | 1.08Å | |
| CAS | CAF | sing | 1.39Å | 1.43Å | Aromatic |
| CAS | HAS | sing | 1.09Å | 1.08Å | |
| CAF | CAG | doub | 1.39Å | 1.43Å | Aromatic |
| CAF | HAF | sing | 1.09Å | 1.08Å | |
| CAG | CAH | sing | 1.40Å | 1.44Å | Aromatic |
| CAG | HAG | sing | 1.09Å | 1.08Å | |
| CAH | CAI | doub | 1.40Å | 1.43Å | Aromatic |
| CAI | CAJ | sing | 1.40Å | 1.43Å | Aromatic |
| CAI | HAI | sing | 1.09Å | 1.08Å | |
| CAJ | HAJ | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAN | CAO | CAZ | 112.9° | 110.7° |
| CAN | CAO | CAP | 129.8° | 131.1° |
| CAO | CAN | CAY | 116.1° | 114.0° |
| CAO | CAN | CAM | 120.9° | 123.5° |
| CAZ | CAO | CAP | 117.3° | 118.3° |
| CAO | CAZ | CBA | 122.0° | 121.5° |
| CAO | CAZ | SBC | 107.4° | 111.4° |
| CAO | CAP | CAQ | 119.6° | 120.4° |
| CAO | CAP | HAP | 120.2° | 119.6° |
| CAQ | CAP | HAP | 120.2° | 120.1° |
| CAP | CAQ | CBB | 121.1° | 120.3° |
| CAP | CAQ | CLR | 120.0° | 119.8° |
| CBB | CAQ | CLR | 118.9° | 119.9° |
| CAQ | CBB | CBA | 121.9° | 120.6° |
| CAQ | CBB | HBB | 119.0° | 120.6° |
| CBA | CBB | HBB | 119.1° | 118.7° |
| CBB | CBA | CAZ | 118.2° | 118.9° |
| CBB | CBA | HBA | 120.9° | 120.2° |
| CAZ | CBA | HBA | 120.9° | 120.9° |
| CBA | CAZ | SBC | 130.7° | 127.1° |
| CAZ | SBC | CAY | 95.3° | 92.5° |
| SBC | CAY | CAN | 108.3° | 111.5° |
| SBC | CAY | HAY | 125.8° | 120.2° |
| CAN | CAY | HAY | 125.9° | 128.3° |
| CAY | CAN | CAM | 123.0° | 122.5° |
| CAN | CAM | CAL | 112.3° | 111.5° |
| CAN | CAM | PAD | 112.8° | 107.4° |
| CAN | CAM | HAM | 104.4° | 111.1° |
| CAL | CAM | PAD | 107.3° | 113.3° |
| CAL | CAM | HAM | 110.2° | 108.1° |
| CAM | CAL | OAX | 120.3° | 121.0° |
| CAM | CAL | NAK | 113.5° | 112.2° |
| PAD | CAM | HAM | 109.7° | 105.4° |
| CAM | PAD | OAE | 108.7° | 113.4° |
| CAM | PAD | OAB | 107.9° | 102.2° |
| CAM | PAD | OAC | 111.2° | 102.2° |
| OAE | PAD | OAB | 107.4° | 116.5° |
| OAE | PAD | OAC | 110.7° | 116.5° |
| OAB | PAD | OAC | 110.8° | 104.2° |
| PAD | OAB | HOAB | 109.5° | 117.8° |
| PAD | OAC | HOAC | 109.5° | 117.8° |
| OAX | CAL | NAK | 126.2° | 126.8° |
| CAL | NAK | CAW | 129.2° | 128.2° |
| CAL | NAK | HNAK | 115.4° | 115.6° |
| CAW | NAK | HNAK | 115.4° | 116.2° |
| NAK | CAW | CAJ | 125.6° | 120.0° |
| NAK | CAW | CAV | 114.6° | 120.0° |
| CAJ | CAW | CAV | 119.8° | 120.1° |
| CAW | CAJ | CAI | 121.4° | 120.0° |
| CAW | CAJ | HAJ | 119.3° | 120.7° |
| CAW | CAV | CAU | 119.4° | 120.7° |
| CAW | CAV | HAV | 120.3° | 119.5° |
| CAU | CAV | HAV | 120.3° | 119.8° |
| CAV | CAU | CAH | 119.8° | 119.3° |
| CAV | CAU | CAT | 120.1° | 121.4° |
| CAH | CAU | CAT | 120.1° | 119.3° |
| CAU | CAH | CAG | 120.0° | 119.3° |
| CAU | CAH | CAI | 121.2° | 119.2° |
| CAU | CAT | CAS | 119.5° | 120.7° |
| CAU | CAT | HAT | 120.3° | 120.6° |
| CAS | CAT | HAT | 120.3° | 118.8° |
| CAT | CAS | CAF | 120.5° | 120.1° |
| CAT | CAS | HAS | 119.8° | 119.9° |
| CAF | CAS | HAS | 119.7° | 120.1° |
| CAS | CAF | CAG | 120.5° | 120.1° |
| CAS | CAF | HAF | 119.7° | 120.0° |
| CAG | CAF | HAF | 119.8° | 119.9° |
| CAF | CAG | CAH | 119.3° | 120.7° |
| CAF | CAG | HAG | 120.3° | 118.8° |
| CAH | CAG | HAG | 120.3° | 120.5° |
| CAG | CAH | CAI | 118.8° | 121.5° |
| CAH | CAI | CAJ | 118.4° | 120.7° |
| CAH | CAI | HAI | 120.8° | 120.5° |
| CAJ | CAI | HAI | 120.8° | 118.8° |
| CAI | CAJ | HAJ | 119.3° | 119.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAN | CAO | CAZ | CAP | 179.9° | 180.0° |
| CAN | CAO | CAP | CAQ | 179.8° | 180.0° |
| CAN | CAO | CAP | HAP | 0.3° | 0.0° |
| CAN | CAO | CAZ | CBA | 179.8° | 180.0° |
| CAN | CAO | CAZ | SBC | 0.3° | 0.0° |
| CAO | CAN | CAY | SBC | 0.1° | 0.0° |
| CAO | CAN | CAY | CAM | 179.6° | 179.9° |
| CAO | CAN | CAY | HAY | 179.9° | 179.9° |
| CAO | CAN | CAM | CAL | 141.4° | 120.6° |
| CAO | CAN | CAM | PAD | 97.2° | 114.8° |
| CAO | CAN | CAM | HAM | 21.9° | 0.1° |
| CAZ | CAO | CAP | CAQ | 0.1° | 0.0° |
| CAZ | CAO | CAP | HAP | 179.8° | 180.0° |
| CAO | CAZ | CBA | CBB | 0.0° | 0.0° |
| CAO | CAZ | CBA | SBC | 179.9° | 180.0° |
| CAO | CAZ | CBA | HBA | 180.0° | 180.0° |
| CAO | CAZ | SBC | CAY | 0.3° | 0.0° |
| CAZ | CAO | CAN | CAY | 0.1° | 0.0° |
| CAZ | CAO | CAN | CAM | 179.7° | 179.9° |
| CAO | CAP | CAQ | HAP | 180.0° | 180.0° |
| CAO | CAP | CAQ | CBB | 0.1° | 0.0° |
| CAO | CAP | CAQ | CLR | 179.8° | 179.9° |
| CAP | CAO | CAZ | CBA | 0.1° | 0.0° |
| CAP | CAO | CAZ | SBC | 179.8° | 180.0° |
| CAP | CAO | CAN | CAY | 180.0° | 180.0° |
| CAP | CAO | CAN | CAM | 0.4° | 0.1° |
| CAP | CAQ | CBB | CLR | 179.9° | 179.9° |
| CAP | CAQ | CBB | CBA | 0.2° | 0.0° |
| CAP | CAQ | CBB | HBB | 179.7° | 180.0° |
| HAP | CAP | CAQ | CBB | 180.0° | 180.0° |
| HAP | CAP | CAQ | CLR | 0.2° | 0.1° |
| CAQ | CBB | CBA | HBB | 180.0° | 180.0° |
| CAQ | CBB | CBA | CAZ | 0.2° | 0.0° |
| CAQ | CBB | CBA | HBA | 179.8° | 180.0° |
| CLR | CAQ | CBB | CBA | 179.6° | 179.9° |
| CLR | CAQ | CBB | HBB | 0.4° | 0.1° |
| CBB | CBA | CAZ | HBA | 180.0° | 179.9° |
| CBB | CBA | CAZ | SBC | 179.9° | 180.0° |
| HBB | CBB | CBA | CAZ | 179.8° | 180.0° |
| HBB | CBB | CBA | HBA | 0.2° | 0.1° |
| CBA | CAZ | SBC | CAY | 179.8° | 180.0° |
| HBA | CBA | CAZ | SBC | 0.1° | 0.1° |
| CAZ | SBC | CAY | CAN | 0.2° | 0.0° |
| CAZ | SBC | CAY | HAY | 179.8° | 179.9° |
| SBC | CAY | CAN | HAY | 180.0° | 180.0° |
| SBC | CAY | CAN | CAM | 179.5° | 179.9° |
| CAY | CAN | CAM | CAL | 38.2° | 59.3° |
| CAY | CAN | CAM | PAD | 83.2° | 65.3° |
| CAY | CAN | CAM | HAM | 157.6° | 180.0° |
| HAY | CAY | CAN | CAM | 0.5° | 0.0° |
| CAN | CAM | CAL | PAD | 124.5° | 121.2° |
| CAN | CAM | CAL | HAM | 116.0° | 122.4° |
| CAN | CAM | PAD | HAM | 116.0° | 118.5° |
| CAN | CAM | PAD | OAE | 164.4° | 60.0° |
| CAN | CAM | PAD | OAB | 48.2° | 173.8° |
| CAN | CAM | PAD | OAC | 73.5° | 66.2° |
| CAN | CAM | CAL | OAX | 62.5° | 87.6° |
| CAN | CAM | CAL | NAK | 117.9° | 92.6° |
| CAL | CAM | PAD | HAM | 119.8° | 118.0° |
| CAL | CAM | PAD | OAE | 40.1° | 63.5° |
| CAL | CAM | PAD | OAB | 76.0° | 62.7° |
| CAL | CAM | PAD | OAC | 162.3° | 170.3° |
| CAM | CAL | OAX | NAK | 179.6° | 179.8° |
| CAM | CAL | NAK | CAW | 176.8° | 180.0° |
| CAM | CAL | NAK | HNAK | 3.1° | 0.3° |
| CAM | PAD | OAE | OAB | 116.5° | 118.2° |
| CAM | PAD | OAE | OAC | 122.5° | 118.2° |
| CAM | PAD | OAB | OAC | 122.0° | 106.1° |
| CAM | PAD | OAB | HOAB | 89.0° | 177.8° |
| CAM | PAD | OAC | HOAC | 110.1° | 177.7° |
| PAD | CAM | CAL | OAX | 62.0° | 33.6° |
| PAD | CAM | CAL | NAK | 117.6° | 146.2° |
| HAM | CAM | PAD | OAE | 79.6° | 178.5° |
| HAM | CAM | PAD | OAB | 164.2° | 55.3° |
| HAM | CAM | PAD | OAC | 42.5° | 52.4° |
| HAM | CAM | CAL | OAX | 178.5° | 150.0° |
| HAM | CAM | CAL | NAK | 1.8° | 29.8° |
| OAE | PAD | OAB | OAC | 120.9° | 129.8° |
| OAE | PAD | OAB | HOAB | 153.9° | 53.6° |
| OAE | PAD | OAC | HOAC | 10.9° | 53.6° |
| OAB | PAD | OAC | HOAC | 129.9° | 76.2° |
| OAC | PAD | OAB | HOAB | 33.0° | 76.1° |
| OAX | CAL | NAK | CAW | 2.7° | 0.2° |
| OAX | CAL | NAK | HNAK | 177.3° | 180.0° |
| CAL | NAK | CAW | HNAK | 180.0° | 179.7° |
| CAL | NAK | CAW | CAJ | 2.6° | 0.4° |
| CAL | NAK | CAW | CAV | 177.6° | 179.7° |
| NAK | CAW | CAJ | CAV | 179.8° | 180.0° |
| NAK | CAW | CAV | CAU | 179.7° | 180.0° |
| NAK | CAW | CAV | HAV | 0.3° | 0.0° |
| NAK | CAW | CAJ | CAI | 179.5° | 180.0° |
| NAK | CAW | CAJ | HAJ | 0.5° | 0.0° |
| HNAK | NAK | CAW | CAJ | 177.4° | 179.9° |
| HNAK | NAK | CAW | CAV | 2.4° | 0.0° |
| CAJ | CAW | CAV | CAU | 0.1° | 0.1° |
| CAJ | CAW | CAV | HAV | 179.9° | 180.0° |
| CAW | CAJ | CAI | CAH | 0.5° | 0.0° |
| CAW | CAJ | CAI | HAJ | 180.0° | 180.0° |
| CAW | CAJ | CAI | HAI | 179.4° | 180.0° |
| CAW | CAV | CAU | HAV | 180.0° | 179.9° |
| CAW | CAV | CAU | CAH | 0.1° | 0.1° |
| CAW | CAV | CAU | CAT | 179.7° | 180.0° |
| CAV | CAW | CAJ | CAI | 0.3° | 0.1° |
| CAV | CAW | CAJ | HAJ | 179.7° | 180.0° |
| CAV | CAU | CAH | CAT | 179.6° | 179.9° |
| CAV | CAU | CAT | CAS | 179.8° | 180.0° |
| CAV | CAU | CAT | HAT | 0.2° | 0.0° |
| CAV | CAU | CAH | CAG | 179.9° | 180.0° |
| CAV | CAU | CAH | CAI | 0.4° | 0.0° |
| HAV | CAV | CAU | CAH | 179.9° | 180.0° |
| HAV | CAV | CAU | CAT | 0.3° | 0.1° |
| CAH | CAU | CAT | CAS | 0.3° | 0.0° |
| CAH | CAU | CAT | HAT | 179.8° | 180.0° |
| CAU | CAH | CAG | CAF | 0.3° | 0.0° |
| CAU | CAH | CAG | CAI | 179.7° | 180.0° |
| CAU | CAH | CAG | HAG | 179.8° | 180.0° |
| CAU | CAH | CAI | CAJ | 0.6° | 0.0° |
| CAU | CAH | CAI | HAI | 179.4° | 180.0° |
| CAU | CAT | CAS | HAT | 180.0° | 180.0° |
| CAU | CAT | CAS | CAF | 0.2° | 0.0° |
| CAU | CAT | CAS | HAS | 179.8° | 180.0° |
| CAT | CAU | CAH | CAG | 0.3° | 0.0° |
| CAT | CAU | CAH | CAI | 180.0° | 180.0° |
| CAT | CAS | CAF | HAS | 180.0° | 180.0° |
| CAT | CAS | CAF | CAG | 0.2° | 0.0° |
| CAT | CAS | CAF | HAF | 179.8° | 179.9° |
| HAT | CAT | CAS | CAF | 179.8° | 180.0° |
| HAT | CAT | CAS | HAS | 0.2° | 0.1° |
| CAS | CAF | CAG | HAF | 180.0° | 179.9° |
| CAS | CAF | CAG | CAH | 0.2° | 0.1° |
| CAS | CAF | CAG | HAG | 179.8° | 180.0° |
| HAS | CAS | CAF | CAG | 179.8° | 179.9° |
| HAS | CAS | CAF | HAF | 0.2° | 0.1° |
| CAF | CAG | CAH | HAG | 180.0° | 179.9° |
| CAF | CAG | CAH | CAI | 180.0° | 180.0° |
| HAF | CAF | CAG | CAH | 179.8° | 179.9° |
| HAF | CAF | CAG | HAG | 0.2° | 0.1° |
| CAG | CAH | CAI | CAJ | 179.7° | 180.0° |
| CAG | CAH | CAI | HAI | 0.4° | 0.0° |
| HAG | CAG | CAH | CAI | 0.0° | 0.0° |
| CAH | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAH | CAI | CAJ | HAJ | 179.5° | 180.0° |
| HAI | CAI | CAJ | HAJ | 0.6° | 0.0° |
