MDY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAP | sing | 1.43Å | 1.46Å | |
| OAP | CAW | sing | 1.36Å | 1.35Å | |
| CAW | CAJ | doub | 1.39Å | 1.41Å | Aromatic |
| CAW | CAX | sing | 1.40Å | 1.41Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.37Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | CAX | doub | 1.39Å | 1.40Å | Aromatic |
| CAX | CAU | sing | 1.48Å | 1.45Å | Aromatic |
| CAU | CAN | doub | 1.39Å | 1.42Å | Aromatic |
| CAU | CAL | sing | 1.39Å | 1.42Å | Aromatic |
| CAN | CAT | sing | 1.38Å | 1.37Å | Aromatic |
| CAT | CLAF | sing | 1.74Å | 1.74Å | |
| CAT | CAV | doub | 1.39Å | 1.43Å | Aromatic |
| CAL | CAM | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | CAV | sing | 1.39Å | 1.41Å | Aromatic |
| CAV | NAO | sing | 1.40Å | 1.37Å | |
| NAO | CAR | sing | 1.35Å | 1.32Å | |
| CAR | OAD | doub | 1.22Å | 1.22Å | |
| CAR | CAS | sing | 1.47Å | 1.47Å | |
| CAS | CAG | sing | 1.43Å | 1.43Å | |
| CAS | CAQ | doub | 1.36Å | 1.52Å | |
| CAG | NAC | trip | 1.14Å | 1.16Å | |
| CAQ | CAB | sing | 1.51Å | 1.51Å | |
| CAQ | OAE | sing | 1.34Å | 1.34Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| OAE | HOAE | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAP | CAW | 117.6° | 117.0° |
| OAP | CAA | HAA | 109.5° | 109.5° |
| OAP | CAA | HAAA | 109.5° | 109.5° |
| OAP | CAA | HAAB | 109.4° | 109.4° |
| OAP | CAW | CAJ | 119.0° | 120.2° |
| OAP | CAW | CAX | 117.6° | 120.1° |
| CAJ | CAW | CAX | 123.4° | 119.8° |
| CAW | CAJ | CAH | 117.5° | 120.1° |
| CAW | CAJ | HAJ | 121.2° | 120.0° |
| CAW | CAX | CAK | 117.0° | 119.7° |
| CAW | CAX | CAU | 120.8° | 120.2° |
| CAJ | CAH | CAI | 121.1° | 120.3° |
| CAH | CAJ | HAJ | 121.2° | 120.0° |
| CAJ | CAH | HAH | 119.4° | 119.8° |
| CAH | CAI | CAK | 120.3° | 120.2° |
| CAI | CAH | HAH | 119.5° | 119.9° |
| CAH | CAI | HAI | 119.8° | 119.9° |
| CAI | CAK | CAX | 120.6° | 119.9° |
| CAK | CAI | HAI | 119.8° | 119.9° |
| CAI | CAK | HAK | 119.7° | 120.0° |
| CAK | CAX | CAU | 122.2° | 120.1° |
| CAX | CAK | HAK | 119.7° | 120.1° |
| CAX | CAU | CAN | 122.5° | 120.0° |
| CAX | CAU | CAL | 118.0° | 120.0° |
| CAN | CAU | CAL | 119.5° | 119.9° |
| CAU | CAN | CAT | 116.4° | 119.9° |
| CAU | CAN | HAN | 121.8° | 120.1° |
| CAU | CAL | CAM | 123.7° | 119.9° |
| CAU | CAL | HAL | 118.1° | 120.0° |
| CAN | CAT | CLAF | 117.6° | 120.0° |
| CAN | CAT | CAV | 124.7° | 120.0° |
| CAT | CAN | HAN | 121.8° | 120.0° |
| CLAF | CAT | CAV | 117.7° | 120.0° |
| CAT | CAV | CAM | 119.0° | 120.1° |
| CAT | CAV | NAO | 119.2° | 120.0° |
| CAL | CAM | CAV | 116.6° | 120.1° |
| CAM | CAL | HAL | 118.1° | 120.0° |
| CAL | CAM | HAM | 121.7° | 119.9° |
| CAM | CAV | NAO | 121.8° | 119.9° |
| CAV | CAM | HAM | 121.7° | 120.0° |
| CAV | NAO | CAR | 121.8° | 120.0° |
| CAV | NAO | HNAO | 119.1° | 120.0° |
| NAO | CAR | OAD | 122.8° | 120.0° |
| NAO | CAR | CAS | 119.2° | 120.0° |
| CAR | NAO | HNAO | 119.1° | 120.0° |
| OAD | CAR | CAS | 117.8° | 120.1° |
| CAR | CAS | CAG | 117.8° | 120.0° |
| CAR | CAS | CAQ | 120.5° | 120.0° |
| CAG | CAS | CAQ | 121.6° | 120.0° |
| CAS | CAG | NAC | 175.8° | 179.9° |
| CAS | CAQ | CAB | 121.4° | 120.0° |
| CAS | CAQ | OAE | 121.6° | 120.0° |
| CAB | CAQ | OAE | 116.8° | 120.0° |
| CAQ | CAB | HAB | 109.5° | 109.5° |
| CAQ | CAB | HABA | 109.5° | 109.5° |
| CAQ | CAB | HABB | 109.5° | 109.4° |
| CAQ | OAE | HOAE | 109.5° | 117.0° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.4° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAP | CAW | CAJ | 16.0° | 0.0° |
| CAA | OAP | CAW | CAX | 163.6° | 179.7° |
| OAP | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAP | CAA | HAA | HAAB | 120.0° | 119.9° |
| OAP | CAA | HAAA | HAAB | 120.0° | 119.9° |
| OAP | CAW | CAJ | CAX | 179.6° | 179.8° |
| OAP | CAW | CAJ | CAH | 179.7° | 180.0° |
| OAP | CAW | CAX | CAK | 179.9° | 179.7° |
| OAP | CAW | CAX | CAU | 1.1° | 0.1° |
| CAW | OAP | CAA | HAA | 161.1° | 60.0° |
| CAW | OAP | CAA | HAAA | 79.0° | 60.0° |
| CAW | OAP | CAA | HAAB | 41.1° | 180.0° |
| OAP | CAW | CAJ | HAJ | 0.3° | 0.0° |
| CAW | CAJ | CAH | HAJ | 180.0° | 179.9° |
| CAW | CAJ | CAH | CAI | 0.6° | 0.0° |
| CAJ | CAW | CAX | CAK | 0.6° | 0.5° |
| CAJ | CAW | CAX | CAU | 178.5° | 179.7° |
| CAW | CAJ | CAH | HAH | 179.4° | 180.0° |
| CAX | CAW | CAJ | CAH | 0.8° | 0.3° |
| CAW | CAX | CAK | CAI | 1.0° | 0.5° |
| CAW | CAX | CAK | CAU | 179.0° | 179.7° |
| CAW | CAX | CAU | CAN | 45.2° | 130.0° |
| CAW | CAX | CAU | CAL | 136.7° | 50.2° |
| CAX | CAW | CAJ | HAJ | 179.2° | 179.8° |
| CAW | CAX | CAK | HAK | 179.0° | 179.7° |
| CAJ | CAH | CAI | HAH | 180.0° | 180.0° |
| CAJ | CAH | CAI | CAK | 2.1° | 0.0° |
| CAJ | CAH | CAI | HAI | 177.9° | 180.0° |
| CAH | CAI | CAK | HAI | 180.0° | 180.0° |
| CAH | CAI | CAK | CAX | 2.3° | 0.2° |
| CAI | CAH | CAJ | HAJ | 179.4° | 179.9° |
| CAH | CAI | CAK | HAK | 177.7° | 180.0° |
| CAI | CAK | CAX | HAK | 180.0° | 179.8° |
| CAI | CAK | CAX | CAU | 180.0° | 179.7° |
| CAK | CAI | CAH | HAH | 177.9° | 179.9° |
| CAK | CAX | CAU | CAN | 135.8° | 49.7° |
| CAK | CAX | CAU | CAL | 42.3° | 130.0° |
| CAX | CAK | CAI | HAI | 177.7° | 179.7° |
| CAX | CAU | CAN | CAL | 178.0° | 179.7° |
| CAX | CAU | CAN | CAT | 178.8° | 180.0° |
| CAX | CAU | CAL | CAM | 178.8° | 180.0° |
| CAU | CAX | CAK | HAK | 0.0° | 0.0° |
| CAX | CAU | CAN | HAN | 1.2° | 0.1° |
| CAX | CAU | CAL | HAL | 1.1° | 0.0° |
| CAU | CAN | CAT | HAN | 180.0° | 179.9° |
| CAU | CAN | CAT | CLAF | 177.4° | 180.0° |
| CAU | CAN | CAT | CAV | 1.1° | 0.1° |
| CAN | CAU | CAL | CAM | 3.0° | 0.2° |
| CAN | CAU | CAL | HAL | 177.0° | 179.7° |
| CAL | CAU | CAN | CAT | 3.2° | 0.3° |
| CAU | CAL | CAM | HAL | 180.0° | 179.9° |
| CAU | CAL | CAM | CAV | 0.5° | 0.1° |
| CAL | CAU | CAN | HAN | 176.8° | 179.8° |
| CAU | CAL | CAM | HAM | 179.5° | 180.0° |
| CAN | CAT | CLAF | CAV | 178.6° | 180.0° |
| CAN | CAT | CAV | CAM | 1.4° | 0.2° |
| CAN | CAT | CAV | NAO | 178.9° | 179.9° |
| CLAF | CAT | CAV | CAM | 179.9° | 179.7° |
| CLAF | CAT | CAV | NAO | 0.4° | 0.1° |
| CLAF | CAT | CAN | HAN | 2.6° | 0.1° |
| CAT | CAV | CAM | CAL | 1.7° | 0.3° |
| CAT | CAV | CAM | NAO | 179.7° | 179.7° |
| CAT | CAV | NAO | CAR | 140.8° | 155.4° |
| CAV | CAT | CAN | HAN | 178.9° | 179.9° |
| CAT | CAV | CAM | HAM | 178.3° | 179.8° |
| CAT | CAV | NAO | HNAO | 39.2° | 24.6° |
| CAL | CAM | CAV | HAM | 180.0° | 179.9° |
| CAL | CAM | CAV | NAO | 178.6° | 180.0° |
| CAM | CAV | NAO | CAR | 38.9° | 24.9° |
| CAV | CAM | CAL | HAL | 179.5° | 180.0° |
| CAM | CAV | NAO | HNAO | 141.1° | 155.1° |
| CAV | NAO | CAR | HNAO | 180.0° | 179.9° |
| CAV | NAO | CAR | OAD | 0.0° | 5.5° |
| CAV | NAO | CAR | CAS | 174.2° | 174.5° |
| NAO | CAV | CAM | HAM | 1.4° | 0.1° |
| NAO | CAR | OAD | CAS | 174.2° | 180.0° |
| NAO | CAR | CAS | CAG | 175.7° | 0.0° |
| NAO | CAR | CAS | CAQ | 0.8° | 180.0° |
| OAD | CAR | CAS | CAG | 1.3° | 180.0° |
| OAD | CAR | CAS | CAQ | 175.2° | 0.0° |
| OAD | CAR | NAO | HNAO | 180.0° | 174.4° |
| CAR | CAS | CAG | CAQ | 176.5° | 180.0° |
| CAR | CAS | CAG | NAC | 178.0° | 20.8° |
| CAR | CAS | CAQ | CAB | 176.3° | 180.0° |
| CAR | CAS | CAQ | OAE | 1.6° | 0.1° |
| CAS | CAR | NAO | HNAO | 5.8° | 5.5° |
| CAG | CAS | CAQ | CAB | 7.3° | 0.0° |
| CAG | CAS | CAQ | OAE | 178.0° | 180.0° |
| CAQ | CAS | CAG | NAC | 1.5° | 159.2° |
| CAS | CAQ | CAB | OAE | 174.9° | 180.0° |
| CAS | CAQ | CAB | HAB | 3.3° | 90.0° |
| CAS | CAQ | CAB | HABA | 123.3° | 150.0° |
| CAS | CAQ | CAB | HABB | 116.7° | 30.0° |
| CAS | CAQ | OAE | HOAE | 160.1° | 180.0° |
| CAQ | CAB | HAB | HABA | 120.0° | 120.0° |
| CAQ | CAB | HAB | HABB | 120.0° | 120.0° |
| CAQ | CAB | HABA | HABB | 120.0° | 119.9° |
| CAB | CAQ | OAE | HOAE | 25.0° | 0.1° |
| OAE | CAQ | CAB | HAB | 171.6° | 90.1° |
| OAE | CAQ | CAB | HABA | 51.6° | 30.0° |
| OAE | CAQ | CAB | HABB | 68.4° | 150.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAJ | CAJ | CAH | HAH | 0.6° | 0.1° |
| HAH | CAH | CAI | HAI | 2.1° | 0.0° |
| HAI | CAI | CAK | HAK | 2.3° | 0.0° |
| HAL | CAL | CAM | HAM | 0.5° | 0.1° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
