MS5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAE | SAZ | doub | 1.42Å | 1.44Å | |
| SAZ | OAD | doub | 1.42Å | 1.42Å | |
| SAZ | NAC | sing | 1.66Å | 1.60Å | |
| SAZ | OAR | sing | 1.52Å | 1.62Å | |
| OAR | CAX | sing | 1.36Å | 1.37Å | |
| CAX | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CAW | doub | 1.39Å | 1.38Å | Aromatic |
| CAJ | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAW | OAQ | sing | 1.36Å | 1.36Å | |
| CAW | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| OAQ | CAB | sing | 1.43Å | 1.43Å | |
| CAK | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAV | CAO | sing | 1.51Å | 1.51Å | |
| CAV | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | NAY | sing | 1.47Å | 1.47Å | |
| CAU | CAL | sing | 1.51Å | 1.51Å | |
| CAL | CAM | sing | 1.53Å | 1.53Å | |
| CAM | NAY | sing | 1.47Å | 1.48Å | |
| NAY | CAN | sing | 1.47Å | 1.48Å | |
| CAN | CAS | sing | 1.51Å | 1.52Å | |
| CAS | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAT | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAT | sing | 1.39Å | 1.40Å | Aromatic |
| CAT | OAP | sing | 1.36Å | 1.38Å | |
| OAP | CAA | sing | 1.43Å | 1.43Å | |
| NAC | HAC1 | sing | 0.97Å | 1.00Å | |
| NAC | HAC2 | sing | 0.97Å | 1.00Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAO | HAO1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO2 | sing | 1.09Å | 1.10Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| CAN | HAN1 | sing | 1.09Å | 1.10Å | |
| CAN | HAN2 | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | SAZ | OAD | 112.0° | 123.2° |
| OAE | SAZ | NAC | 112.5° | 106.3° |
| OAE | SAZ | OAR | 109.2° | 106.4° |
| OAD | SAZ | NAC | 112.1° | 106.4° |
| OAD | SAZ | OAR | 103.2° | 106.4° |
| NAC | SAZ | OAR | 107.3° | 107.2° |
| SAZ | NAC | HAC1 | 109.5° | 120.1° |
| SAZ | NAC | HAC2 | 109.5° | 119.9° |
| SAZ | OAR | CAX | 125.2° | 114.1° |
| OAR | CAX | CAJ | 119.2° | 120.1° |
| OAR | CAX | CAW | 120.0° | 120.2° |
| CAJ | CAX | CAW | 120.7° | 119.7° |
| CAX | CAJ | CAU | 119.2° | 120.4° |
| CAX | CAJ | HAJ | 120.4° | 119.8° |
| CAX | CAW | OAQ | 119.7° | 120.2° |
| CAX | CAW | CAK | 120.2° | 119.7° |
| CAJ | CAU | CAV | 119.8° | 120.0° |
| CAJ | CAU | CAL | 118.4° | 118.3° |
| CAU | CAJ | HAJ | 120.4° | 119.8° |
| OAQ | CAW | CAK | 120.1° | 120.1° |
| CAW | OAQ | CAB | 121.3° | 117.0° |
| CAW | CAK | CAV | 119.3° | 120.4° |
| CAW | CAK | HAK | 120.4° | 119.8° |
| OAQ | CAB | HAB1 | 109.5° | 109.4° |
| OAQ | CAB | HAB2 | 109.5° | 109.5° |
| OAQ | CAB | HAB3 | 109.4° | 109.5° |
| CAK | CAV | CAO | 118.3° | 118.3° |
| CAK | CAV | CAU | 120.8° | 119.9° |
| CAV | CAK | HAK | 120.4° | 119.8° |
| CAO | CAV | CAU | 120.9° | 121.8° |
| CAV | CAO | NAY | 110.3° | 110.5° |
| CAV | CAO | HAO1 | 109.2° | 109.3° |
| CAV | CAO | HAO2 | 109.0° | 109.3° |
| CAV | CAU | CAL | 121.8° | 121.7° |
| CAO | NAY | CAM | 111.0° | 110.5° |
| CAO | NAY | CAN | 106.3° | 111.0° |
| NAY | CAO | HAO1 | 109.2° | 109.3° |
| NAY | CAO | HAO2 | 109.0° | 109.3° |
| CAU | CAL | CAM | 113.3° | 109.9° |
| CAU | CAL | HAL1 | 108.2° | 109.4° |
| CAU | CAL | HAL2 | 107.3° | 109.4° |
| CAL | CAM | NAY | 112.7° | 108.6° |
| CAM | CAL | HAL1 | 108.2° | 109.3° |
| CAM | CAL | HAL2 | 107.3° | 109.4° |
| CAL | CAM | HAM1 | 108.4° | 109.7° |
| CAL | CAM | HAM2 | 107.7° | 109.6° |
| CAM | NAY | CAN | 115.2° | 111.1° |
| NAY | CAM | HAM1 | 108.4° | 109.5° |
| NAY | CAM | HAM2 | 107.7° | 109.6° |
| NAY | CAN | CAS | 116.8° | 109.5° |
| NAY | CAN | HAN1 | 107.1° | 109.4° |
| NAY | CAN | HAN2 | 105.4° | 109.5° |
| CAN | CAS | CAI | 119.8° | 120.0° |
| CAN | CAS | CAG | 119.9° | 120.0° |
| CAS | CAN | HAN1 | 107.1° | 109.4° |
| CAS | CAN | HAN2 | 105.4° | 109.4° |
| CAI | CAS | CAG | 120.3° | 120.0° |
| CAS | CAI | CAT | 120.0° | 119.9° |
| CAS | CAI | HAI | 120.0° | 120.0° |
| CAS | CAG | CAF | 119.8° | 120.1° |
| CAS | CAG | HAG | 120.1° | 119.9° |
| CAI | CAT | CAH | 119.6° | 119.9° |
| CAI | CAT | OAP | 120.7° | 120.0° |
| CAT | CAI | HAI | 120.0° | 120.1° |
| CAG | CAF | CAH | 119.9° | 120.1° |
| CAF | CAG | HAG | 120.1° | 119.9° |
| CAG | CAF | HAF | 120.1° | 120.0° |
| CAF | CAH | CAT | 120.4° | 119.9° |
| CAH | CAF | HAF | 120.1° | 119.9° |
| CAF | CAH | HAH | 119.8° | 120.0° |
| CAH | CAT | OAP | 119.7° | 120.1° |
| CAT | CAH | HAH | 119.7° | 120.1° |
| CAT | OAP | CAA | 121.9° | 117.0° |
| OAP | CAA | HAA1 | 109.5° | 109.4° |
| OAP | CAA | HAA2 | 109.5° | 109.5° |
| OAP | CAA | HAA3 | 109.5° | 109.5° |
| HAC1 | NAC | HAC2 | 109.5° | 120.0° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.4° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| HAO1 | CAO | HAO2 | 110.1° | 109.3° |
| HAL1 | CAL | HAL2 | 112.5° | 109.4° |
| HAM1 | CAM | HAM2 | 112.0° | 109.8° |
| HAN1 | CAN | HAN2 | 115.3° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.4° |
| HAA2 | CAA | HAA3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | SAZ | OAD | NAC | 127.5° | 122.9° |
| OAE | SAZ | OAD | OAR | 117.4° | 123.0° |
| OAE | SAZ | NAC | OAR | 120.1° | 113.5° |
| OAE | SAZ | OAR | CAX | 36.9° | 38.5° |
| OAE | SAZ | NAC | HAC1 | 69.1° | 6.5° |
| OAE | SAZ | NAC | HAC2 | 170.9° | 173.5° |
| OAD | SAZ | NAC | OAR | 112.6° | 113.6° |
| OAD | SAZ | OAR | CAX | 156.2° | 171.5° |
| OAD | SAZ | NAC | HAC1 | 163.6° | 126.4° |
| OAD | SAZ | NAC | HAC2 | 43.6° | 53.6° |
| NAC | SAZ | OAR | CAX | 85.3° | 74.9° |
| SAZ | NAC | HAC1 | HAC2 | 120.0° | 180.0° |
| SAZ | OAR | CAX | CAJ | 98.1° | 90.0° |
| SAZ | OAR | CAX | CAW | 84.6° | 90.2° |
| OAR | SAZ | NAC | HAC1 | 51.1° | 120.0° |
| OAR | SAZ | NAC | HAC2 | 68.9° | 60.0° |
| OAR | CAX | CAJ | CAW | 177.2° | 179.8° |
| OAR | CAX | CAJ | CAU | 178.7° | 180.0° |
| OAR | CAX | CAW | OAQ | 1.6° | 0.1° |
| OAR | CAX | CAW | CAK | 178.2° | 179.9° |
| OAR | CAX | CAJ | HAJ | 1.3° | 0.0° |
| CAX | CAJ | CAU | HAJ | 180.0° | 180.0° |
| CAJ | CAX | CAW | OAQ | 178.7° | 179.7° |
| CAJ | CAX | CAW | CAK | 1.0° | 0.3° |
| CAX | CAJ | CAU | CAV | 1.2° | 0.2° |
| CAX | CAJ | CAU | CAL | 179.2° | 179.5° |
| CAW | CAX | CAJ | CAU | 1.5° | 0.1° |
| CAX | CAW | OAQ | CAK | 179.7° | 180.0° |
| CAX | CAW | OAQ | CAB | 135.7° | 180.0° |
| CAX | CAW | CAK | CAV | 0.1° | 0.1° |
| CAW | CAX | CAJ | HAJ | 178.5° | 179.8° |
| CAX | CAW | CAK | HAK | 179.9° | 180.0° |
| CAJ | CAU | CAV | CAK | 0.4° | 0.5° |
| CAJ | CAU | CAV | CAO | 179.4° | 179.7° |
| CAJ | CAU | CAV | CAL | 179.6° | 179.7° |
| CAJ | CAU | CAL | CAM | 178.6° | 163.2° |
| CAJ | CAU | CAL | HAL1 | 58.6° | 43.2° |
| CAJ | CAU | CAL | HAL2 | 63.1° | 76.6° |
| OAQ | CAW | CAK | CAV | 179.6° | 179.9° |
| OAQ | CAW | CAK | HAK | 0.4° | 0.0° |
| CAW | OAQ | CAB | HAB1 | 127.2° | 180.0° |
| CAW | OAQ | CAB | HAB2 | 112.8° | 60.0° |
| CAW | OAQ | CAB | HAB3 | 7.2° | 60.0° |
| CAK | CAW | OAQ | CAB | 44.6° | 0.0° |
| CAW | CAK | CAV | HAK | 180.0° | 180.0° |
| CAW | CAK | CAV | CAO | 179.9° | 179.8° |
| CAW | CAK | CAV | CAU | 0.2° | 0.3° |
| OAQ | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| OAQ | CAB | HAB1 | HAB3 | 120.0° | 119.9° |
| OAQ | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAK | CAV | CAO | CAU | 179.7° | 179.9° |
| CAK | CAV | CAO | NAY | 152.3° | 162.4° |
| CAK | CAV | CAU | CAL | 180.0° | 179.2° |
| CAK | CAV | CAO | HAO1 | 32.3° | 42.1° |
| CAK | CAV | CAO | HAO2 | 88.0° | 77.4° |
| CAV | CAO | NAY | HAO1 | 120.0° | 120.3° |
| CAV | CAO | NAY | HAO2 | 119.6° | 120.2° |
| CAO | CAV | CAU | CAL | 0.2° | 0.7° |
| CAV | CAO | NAY | CAM | 57.6° | 52.3° |
| CAV | CAO | NAY | CAN | 176.4° | 176.0° |
| CAO | CAV | CAK | HAK | 0.1° | 0.2° |
| CAV | CAO | HAO1 | HAO2 | 119.7° | 119.5° |
| CAU | CAV | CAO | NAY | 27.4° | 17.5° |
| CAV | CAU | CAL | CAM | 1.8° | 17.1° |
| CAV | CAU | CAJ | HAJ | 178.8° | 179.8° |
| CAU | CAV | CAK | HAK | 179.8° | 179.6° |
| CAU | CAV | CAO | HAO1 | 147.4° | 137.7° |
| CAU | CAV | CAO | HAO2 | 92.2° | 102.8° |
| CAV | CAU | CAL | HAL1 | 121.8° | 137.1° |
| CAV | CAU | CAL | HAL2 | 116.5° | 103.1° |
| CAO | NAY | CAM | CAL | 61.4° | 71.1° |
| CAO | NAY | CAM | CAN | 120.9° | 123.7° |
| CAO | NAY | CAN | CAS | 125.5° | 66.0° |
| NAY | CAO | HAO1 | HAO2 | 119.7° | 119.5° |
| CAO | NAY | CAM | HAM1 | 58.5° | 48.7° |
| CAO | NAY | CAM | HAM2 | 179.9° | 169.2° |
| CAO | NAY | CAN | HAN1 | 114.5° | 53.9° |
| CAO | NAY | CAN | HAN2 | 8.8° | 174.0° |
| CAU | CAL | CAM | HAL1 | 120.0° | 120.1° |
| CAU | CAL | CAM | HAL2 | 118.3° | 120.1° |
| CAU | CAL | CAM | NAY | 31.8° | 50.3° |
| CAL | CAU | CAJ | HAJ | 0.8° | 0.5° |
| CAU | CAL | HAL1 | HAL2 | 118.4° | 119.8° |
| CAU | CAL | CAM | HAM1 | 88.2° | 69.3° |
| CAU | CAL | CAM | HAM2 | 150.4° | 170.1° |
| CAL | CAM | NAY | HAM1 | 120.0° | 119.7° |
| CAL | CAM | NAY | HAM2 | 118.6° | 119.7° |
| CAL | CAM | NAY | CAN | 177.7° | 165.2° |
| CAM | CAL | HAL1 | HAL2 | 118.4° | 119.8° |
| CAL | CAM | HAM1 | HAM2 | 118.7° | 120.5° |
| CAM | NAY | CAN | CAS | 2.1° | 170.6° |
| CAM | NAY | CAO | HAO1 | 177.6° | 172.6° |
| CAM | NAY | CAO | HAO2 | 62.0° | 67.9° |
| NAY | CAM | CAL | HAL1 | 151.8° | 170.4° |
| NAY | CAM | CAL | HAL2 | 86.5° | 69.8° |
| NAY | CAM | HAM1 | HAM2 | 118.7° | 120.4° |
| CAM | NAY | CAN | HAN1 | 122.1° | 69.4° |
| CAM | NAY | CAN | HAN2 | 114.5° | 50.6° |
| NAY | CAN | CAS | HAN1 | 120.0° | 120.0° |
| NAY | CAN | CAS | HAN2 | 116.7° | 120.1° |
| NAY | CAN | CAS | CAI | 78.5° | 89.9° |
| NAY | CAN | CAS | CAG | 103.0° | 90.3° |
| CAN | NAY | CAO | HAO1 | 56.4° | 63.7° |
| CAN | NAY | CAO | HAO2 | 64.0° | 55.8° |
| CAN | NAY | CAM | HAM1 | 62.3° | 75.0° |
| CAN | NAY | CAM | HAM2 | 59.1° | 45.5° |
| NAY | CAN | HAN1 | HAN2 | 117.0° | 120.1° |
| CAN | CAS | CAI | CAG | 178.4° | 179.7° |
| CAN | CAS | CAI | CAT | 179.5° | 180.0° |
| CAN | CAS | CAG | CAF | 179.6° | 180.0° |
| CAS | CAN | HAN1 | HAN2 | 117.0° | 119.9° |
| CAN | CAS | CAI | HAI | 0.6° | 0.0° |
| CAN | CAS | CAG | HAG | 0.4° | 0.0° |
| CAS | CAI | CAT | HAI | 180.0° | 180.0° |
| CAI | CAS | CAG | CAF | 1.1° | 0.3° |
| CAS | CAI | CAT | CAH | 0.5° | 0.0° |
| CAS | CAI | CAT | OAP | 179.7° | 180.0° |
| CAI | CAS | CAN | HAN1 | 41.5° | 30.0° |
| CAI | CAS | CAN | HAN2 | 164.8° | 150.0° |
| CAI | CAS | CAG | HAG | 178.9° | 179.8° |
| CAG | CAS | CAI | CAT | 1.0° | 0.3° |
| CAS | CAG | CAF | HAG | 180.0° | 179.9° |
| CAS | CAG | CAF | CAH | 0.7° | 0.0° |
| CAG | CAS | CAN | HAN1 | 137.0° | 149.7° |
| CAG | CAS | CAN | HAN2 | 13.6° | 29.7° |
| CAG | CAS | CAI | HAI | 179.0° | 179.7° |
| CAS | CAG | CAF | HAF | 179.3° | 180.0° |
| CAI | CAT | CAH | CAF | 0.1° | 0.3° |
| CAI | CAT | CAH | OAP | 179.8° | 179.9° |
| CAI | CAT | OAP | CAA | 1.7° | 180.0° |
| CAI | CAT | CAH | HAH | 179.9° | 180.0° |
| CAG | CAF | CAH | HAF | 180.0° | 180.0° |
| CAG | CAF | CAH | CAT | 0.2° | 0.3° |
| CAG | CAF | CAH | HAH | 179.7° | 179.9° |
| CAF | CAH | CAT | HAH | 180.0° | 179.7° |
| CAF | CAH | CAT | OAP | 179.9° | 179.8° |
| CAH | CAF | CAG | HAG | 179.3° | 180.0° |
| CAH | CAT | OAP | CAA | 178.2° | 0.1° |
| CAH | CAT | CAI | HAI | 179.5° | 180.0° |
| CAT | CAH | CAF | HAF | 179.8° | 179.7° |
| OAP | CAT | CAI | HAI | 0.3° | 0.0° |
| OAP | CAT | CAH | HAH | 0.0° | 0.1° |
| CAT | OAP | CAA | HAA1 | 136.7° | 180.0° |
| CAT | OAP | CAA | HAA2 | 16.7° | 60.0° |
| CAT | OAP | CAA | HAA3 | 103.2° | 60.1° |
| OAP | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| OAP | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| OAP | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAL1 | CAL | CAM | HAM1 | 31.8° | 50.8° |
| HAL1 | CAL | CAM | HAM2 | 89.6° | 69.8° |
| HAL2 | CAL | CAM | HAM1 | 153.5° | 170.6° |
| HAL2 | CAL | CAM | HAM2 | 32.1° | 49.9° |
| HAG | CAG | CAF | HAF | 0.7° | 0.1° |
| HAF | CAF | CAH | HAH | 0.2° | 0.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
