PRD_001043
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAA | sing | 1.53Å | 1.54Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | CAW | sing | 1.53Å | 1.53Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAW | CAC | sing | 1.53Å | 1.57Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| OAD | CAT | doub | 1.21Å | 1.24Å | |
| CAU | OAE | doub | 1.21Å | 1.24Å | |
| CAV | OAG | sing | 1.43Å | 1.43Å | |
| OAG | HOAG | sing | 0.97Å | 0.95Å | |
| CAJ | CAK | sing | 1.53Å | 1.54Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAL | CAK | sing | 1.53Å | 1.53Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | CAM | sing | 1.53Å | 1.56Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAM | NAQ | sing | 1.47Å | 1.47Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAO | CAN | sing | 1.53Å | 1.55Å | |
| NAR | CAN | sing | 1.46Å | 1.49Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAT | CAO | sing | 1.51Å | 1.53Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAP | CAW | sing | 1.53Å | 1.57Å | |
| CAP | OAS | sing | 1.43Å | 1.44Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAT | NAQ | sing | 1.35Å | 1.34Å | |
| NAQ | HNAQ | sing | 0.97Å | 1.00Å | |
| NAR | CAU | sing | 1.35Å | 1.34Å | |
| NAR | HNAR | sing | 0.97Å | 1.00Å | |
| OAS | HOAS | sing | 0.97Å | 0.95Å | |
| CAV | CAU | sing | 1.51Å | 1.51Å | |
| CAV | CAW | sing | 1.53Å | 1.58Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAA | HAA | 109.5° | 109.5° |
| CAJ | CAA | HAAA | 109.4° | 109.5° |
| CAJ | CAA | HAAB | 109.5° | 109.4° |
| CAA | CAJ | CAK | 111.2° | 109.5° |
| CAA | CAJ | HAJ | 109.0° | 109.5° |
| CAA | CAJ | HAJA | 109.1° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.4° | 109.4° |
| CAW | CAB | HAB | 109.5° | 109.5° |
| CAW | CAB | HABA | 109.5° | 109.4° |
| CAW | CAB | HABB | 109.4° | 109.4° |
| CAB | CAW | CAC | 106.9° | 109.5° |
| CAB | CAW | CAP | 107.7° | 109.5° |
| CAB | CAW | CAV | 109.4° | 109.4° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| CAW | CAC | HAC | 109.5° | 109.5° |
| CAW | CAC | HACA | 109.5° | 109.5° |
| CAW | CAC | HACB | 109.5° | 109.4° |
| CAC | CAW | CAP | 108.7° | 109.5° |
| CAC | CAW | CAV | 114.3° | 109.5° |
| HAC | CAC | HACA | 109.5° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.5° |
| HACA | CAC | HACB | 109.4° | 109.5° |
| OAD | CAT | CAO | 120.7° | 120.0° |
| OAD | CAT | NAQ | 124.7° | 120.0° |
| OAE | CAU | NAR | 126.5° | 120.0° |
| OAE | CAU | CAV | 118.1° | 120.0° |
| CAV | OAG | HOAG | 109.5° | 114.0° |
| OAG | CAV | CAU | 106.4° | 109.5° |
| OAG | CAV | CAW | 108.5° | 109.5° |
| OAG | CAV | HAV | 112.2° | 109.5° |
| CAK | CAJ | HAJ | 109.0° | 109.5° |
| CAK | CAJ | HAJA | 109.0° | 109.5° |
| CAJ | CAK | CAL | 111.8° | 109.5° |
| CAJ | CAK | HAK | 108.9° | 109.5° |
| CAJ | CAK | HAKA | 108.9° | 109.4° |
| HAJ | CAJ | HAJA | 109.5° | 109.4° |
| CAL | CAK | HAK | 108.9° | 109.5° |
| CAL | CAK | HAKA | 108.9° | 109.5° |
| CAK | CAL | CAM | 115.0° | 109.4° |
| CAK | CAL | HAL | 108.1° | 109.5° |
| CAK | CAL | HALA | 108.0° | 109.5° |
| HAK | CAK | HAKA | 109.5° | 109.4° |
| CAM | CAL | HAL | 108.1° | 109.5° |
| CAM | CAL | HALA | 108.1° | 109.4° |
| CAL | CAM | NAQ | 114.2° | 109.5° |
| CAL | CAM | HAM | 108.3° | 109.5° |
| CAL | CAM | HAMA | 108.2° | 109.5° |
| HAL | CAL | HALA | 109.5° | 109.5° |
| NAQ | CAM | HAM | 108.2° | 109.5° |
| NAQ | CAM | HAMA | 108.3° | 109.4° |
| CAM | NAQ | CAT | 121.5° | 120.0° |
| CAM | NAQ | HNAQ | 119.3° | 120.0° |
| HAM | CAM | HAMA | 109.5° | 109.4° |
| CAO | CAN | NAR | 114.7° | 109.4° |
| CAO | CAN | HAN | 108.1° | 109.4° |
| CAO | CAN | HANA | 108.1° | 109.5° |
| CAN | CAO | CAT | 110.3° | 109.5° |
| CAN | CAO | HAO | 109.3° | 109.5° |
| CAN | CAO | HAOA | 109.3° | 109.5° |
| NAR | CAN | HAN | 108.1° | 109.5° |
| NAR | CAN | HANA | 108.2° | 109.5° |
| CAN | NAR | CAU | 124.4° | 120.0° |
| CAN | NAR | HNAR | 117.8° | 120.0° |
| HAN | CAN | HANA | 109.5° | 109.5° |
| CAT | CAO | HAO | 109.3° | 109.5° |
| CAT | CAO | HAOA | 109.3° | 109.5° |
| CAO | CAT | NAQ | 114.6° | 120.0° |
| HAO | CAO | HAOA | 109.5° | 109.5° |
| CAW | CAP | OAS | 114.0° | 109.5° |
| CAW | CAP | HAP | 108.3° | 109.5° |
| CAW | CAP | HAPA | 108.3° | 109.4° |
| CAP | CAW | CAV | 109.6° | 109.5° |
| OAS | CAP | HAP | 108.3° | 109.5° |
| OAS | CAP | HAPA | 108.3° | 109.5° |
| CAP | OAS | HOAS | 109.5° | 114.0° |
| HAP | CAP | HAPA | 109.5° | 109.5° |
| CAT | NAQ | HNAQ | 119.2° | 120.0° |
| CAU | NAR | HNAR | 117.8° | 120.0° |
| NAR | CAU | CAV | 115.4° | 120.0° |
| CAU | CAV | CAW | 108.6° | 109.5° |
| CAU | CAV | HAV | 111.0° | 109.5° |
| CAW | CAV | HAV | 110.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAA | HAA | HAAA | 120.0° | 120.1° |
| CAJ | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAJ | CAA | HAAA | HAAB | 120.0° | 119.9° |
| CAA | CAJ | CAK | HAJ | 120.2° | 120.0° |
| CAA | CAJ | CAK | HAJA | 120.3° | 120.0° |
| CAA | CAJ | HAJ | HAJA | 119.3° | 119.9° |
| CAA | CAJ | CAK | CAL | 172.6° | 180.0° |
| CAA | CAJ | CAK | HAK | 52.3° | 60.0° |
| CAA | CAJ | CAK | HAKA | 67.1° | 60.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAJ | CAK | 180.0° | 179.9° |
| HAA | CAA | CAJ | HAJ | 59.8° | 60.0° |
| HAA | CAA | CAJ | HAJA | 59.8° | 59.9° |
| HAAA | CAA | CAJ | CAK | 60.0° | 59.9° |
| HAAA | CAA | CAJ | HAJ | 60.2° | 60.1° |
| HAAA | CAA | CAJ | HAJA | 179.8° | 180.0° |
| HAAB | CAA | CAJ | CAK | 60.0° | 60.0° |
| HAAB | CAA | CAJ | HAJ | 179.8° | 180.0° |
| HAAB | CAA | CAJ | HAJA | 60.3° | 60.1° |
| CAW | CAB | HAB | HABA | 120.0° | 120.0° |
| CAW | CAB | HAB | HABB | 120.0° | 120.0° |
| CAW | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAW | CAC | CAP | 116.0° | 120.0° |
| CAB | CAW | CAC | CAV | 121.2° | 120.0° |
| CAB | CAW | CAC | HAC | 180.0° | 66.7° |
| CAB | CAW | CAC | HACA | 60.0° | 53.3° |
| CAB | CAW | CAC | HACB | 60.0° | 173.3° |
| CAB | CAW | CAV | OAG | 168.9° | 174.3° |
| CAB | CAW | CAP | CAV | 118.9° | 120.0° |
| CAB | CAW | CAP | OAS | 158.3° | 60.0° |
| CAB | CAW | CAP | HAP | 81.0° | 60.0° |
| CAB | CAW | CAP | HAPA | 37.6° | 180.0° |
| CAB | CAW | CAV | CAU | 53.7° | 65.6° |
| CAB | CAW | CAV | HAV | 68.0° | 54.4° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | CAW | CAC | 180.0° | 174.7° |
| HAB | CAB | CAW | CAP | 63.3° | 54.6° |
| HAB | CAB | CAW | CAV | 55.7° | 65.3° |
| HABA | CAB | CAW | CAC | 60.0° | 54.7° |
| HABA | CAB | CAW | CAP | 176.7° | 65.4° |
| HABA | CAB | CAW | CAV | 64.3° | 174.7° |
| HABB | CAB | CAW | CAC | 60.0° | 65.3° |
| HABB | CAB | CAW | CAP | 56.7° | 174.6° |
| HABB | CAB | CAW | CAV | 175.7° | 54.7° |
| CAW | CAC | HAC | HACA | 120.0° | 120.0° |
| CAW | CAC | HAC | HACB | 120.0° | 120.0° |
| CAW | CAC | HACA | HACB | 120.0° | 120.0° |
| CAC | CAW | CAV | OAG | 49.1° | 54.3° |
| CAC | CAW | CAP | CAV | 125.6° | 120.0° |
| CAC | CAW | CAP | OAS | 42.8° | 60.0° |
| CAC | CAW | CAP | HAP | 163.5° | 180.0° |
| CAC | CAW | CAP | HAPA | 77.8° | 60.0° |
| CAC | CAW | CAV | CAU | 66.1° | 174.4° |
| CAC | CAW | CAV | HAV | 172.2° | 65.6° |
| HAC | CAC | HACA | HACB | 120.0° | 120.0° |
| HAC | CAC | CAW | CAP | 63.9° | 173.3° |
| HAC | CAC | CAW | CAV | 58.8° | 53.2° |
| HACA | CAC | CAW | CAP | 56.1° | 66.7° |
| HACA | CAC | CAW | CAV | 178.8° | 173.3° |
| HACB | CAC | CAW | CAP | 176.0° | 53.3° |
| HACB | CAC | CAW | CAV | 61.2° | 66.7° |
| OAD | CAT | NAQ | CAM | 0.1° | 0.0° |
| OAD | CAT | CAO | CAN | 91.0° | 0.0° |
| OAD | CAT | CAO | NAQ | 179.4° | 180.0° |
| OAD | CAT | CAO | HAO | 148.9° | 120.0° |
| OAD | CAT | CAO | HAOA | 29.2° | 120.0° |
| OAD | CAT | NAQ | HNAQ | 179.9° | 179.9° |
| OAE | CAU | CAV | OAG | 35.4° | 10.7° |
| OAE | CAU | NAR | CAN | 3.8° | 4.8° |
| OAE | CAU | NAR | CAV | 178.9° | 179.7° |
| OAE | CAU | NAR | HNAR | 176.2° | 175.2° |
| OAE | CAU | CAV | CAW | 81.2° | 109.3° |
| OAE | CAU | CAV | HAV | 157.8° | 130.7° |
| OAG | CAV | CAW | CAP | 73.2° | 65.7° |
| OAG | CAV | CAU | NAR | 145.6° | 169.0° |
| OAG | CAV | CAU | CAW | 116.6° | 120.0° |
| OAG | CAV | CAU | HAV | 122.4° | 120.0° |
| OAG | CAV | CAW | HAV | 123.1° | 120.0° |
| HOAG | OAG | CAV | CAU | 15.7° | 60.1° |
| HOAG | OAG | CAV | CAW | 101.0° | 60.0° |
| HOAG | OAG | CAV | HAV | 137.3° | 179.9° |
| CAK | CAJ | HAJ | HAJA | 119.2° | 120.0° |
| CAJ | CAK | CAL | HAK | 120.3° | 120.1° |
| CAJ | CAK | CAL | HAKA | 120.3° | 120.0° |
| CAJ | CAK | HAK | HAKA | 118.9° | 119.9° |
| CAJ | CAK | CAL | CAM | 176.8° | 180.0° |
| CAJ | CAK | CAL | HAL | 62.4° | 60.0° |
| CAJ | CAK | CAL | HALA | 55.9° | 60.0° |
| HAJ | CAJ | CAK | CAL | 67.2° | 59.9° |
| HAJ | CAJ | CAK | HAK | 172.5° | 180.0° |
| HAJ | CAJ | CAK | HAKA | 53.2° | 60.0° |
| HAJA | CAJ | CAK | CAL | 52.3° | 60.0° |
| HAJA | CAJ | CAK | HAK | 68.0° | 60.1° |
| HAJA | CAJ | CAK | HAKA | 172.6° | 180.0° |
| CAL | CAK | HAK | HAKA | 119.0° | 120.0° |
| CAK | CAL | CAM | HAL | 120.8° | 120.0° |
| CAK | CAL | CAM | HALA | 120.8° | 120.0° |
| CAK | CAL | HAL | HALA | 117.5° | 120.0° |
| CAK | CAL | CAM | NAQ | 26.5° | 180.0° |
| CAK | CAL | CAM | HAM | 94.2° | 60.0° |
| CAK | CAL | CAM | HAMA | 147.2° | 60.0° |
| HAK | CAK | CAL | CAM | 56.4° | 60.0° |
| HAK | CAK | CAL | HAL | 177.2° | 179.9° |
| HAK | CAK | CAL | HALA | 64.4° | 60.0° |
| HAKA | CAK | CAL | CAM | 62.9° | 60.0° |
| HAKA | CAK | CAL | HAL | 57.9° | 59.9° |
| HAKA | CAK | CAL | HALA | 176.3° | 180.0° |
| CAM | CAL | HAL | HALA | 117.5° | 120.0° |
| CAL | CAM | NAQ | HAM | 120.7° | 120.1° |
| CAL | CAM | NAQ | HAMA | 120.7° | 120.0° |
| CAL | CAM | HAM | HAMA | 117.8° | 120.0° |
| CAL | CAM | NAQ | CAT | 132.2° | 180.0° |
| CAL | CAM | NAQ | HNAQ | 47.8° | 0.1° |
| HAL | CAL | CAM | NAQ | 147.3° | 60.0° |
| HAL | CAL | CAM | HAM | 26.6° | 179.9° |
| HAL | CAL | CAM | HAMA | 92.0° | 59.9° |
| HALA | CAL | CAM | NAQ | 94.3° | 60.0° |
| HALA | CAL | CAM | HAM | 145.0° | 60.0° |
| HALA | CAL | CAM | HAMA | 26.4° | 180.0° |
| NAQ | CAM | HAM | HAMA | 117.8° | 119.9° |
| CAM | NAQ | CAT | CAO | 179.3° | 180.0° |
| CAM | NAQ | CAT | HNAQ | 180.0° | 180.0° |
| HAM | CAM | NAQ | CAT | 107.1° | 60.0° |
| HAM | CAM | NAQ | HNAQ | 72.9° | 120.0° |
| HAMA | CAM | NAQ | CAT | 11.5° | 60.0° |
| HAMA | CAM | NAQ | HNAQ | 168.5° | 120.1° |
| CAO | CAN | NAR | HAN | 120.7° | 120.0° |
| CAO | CAN | NAR | HANA | 120.8° | 120.0° |
| CAO | CAN | HAN | HANA | 117.6° | 120.0° |
| CAN | CAO | CAT | HAO | 120.1° | 120.0° |
| CAN | CAO | CAT | HAOA | 120.1° | 120.0° |
| CAN | CAO | HAO | HAOA | 119.6° | 120.0° |
| CAN | CAO | CAT | NAQ | 88.4° | 180.0° |
| CAO | CAN | NAR | CAU | 102.2° | 180.0° |
| CAO | CAN | NAR | HNAR | 77.8° | 0.0° |
| NAR | CAN | HAN | HANA | 117.6° | 120.1° |
| NAR | CAN | CAO | CAT | 49.1° | 180.0° |
| NAR | CAN | CAO | HAO | 169.2° | 60.0° |
| NAR | CAN | CAO | HAOA | 71.1° | 60.0° |
| CAN | NAR | CAU | HNAR | 180.0° | 180.0° |
| CAN | NAR | CAU | CAV | 175.2° | 175.5° |
| HAN | CAN | CAO | CAT | 169.8° | 60.0° |
| HAN | CAN | CAO | HAO | 70.0° | 180.0° |
| HAN | CAN | CAO | HAOA | 49.7° | 60.0° |
| HAN | CAN | NAR | CAU | 137.0° | 60.1° |
| HAN | CAN | NAR | HNAR | 43.0° | 120.0° |
| HANA | CAN | CAO | CAT | 71.7° | 60.0° |
| HANA | CAN | CAO | HAO | 48.4° | 60.0° |
| HANA | CAN | CAO | HAOA | 168.2° | 180.0° |
| HANA | CAN | NAR | CAU | 18.5° | 60.0° |
| HANA | CAN | NAR | HNAR | 161.5° | 120.0° |
| CAT | CAO | HAO | HAOA | 119.6° | 120.0° |
| CAO | CAT | NAQ | HNAQ | 0.7° | 0.0° |
| HAO | CAO | CAT | NAQ | 31.7° | 60.0° |
| HAOA | CAO | CAT | NAQ | 151.5° | 60.0° |
| CAW | CAP | OAS | HAP | 120.7° | 120.0° |
| CAW | CAP | OAS | HAPA | 120.7° | 120.0° |
| CAW | CAP | HAP | HAPA | 118.0° | 120.0° |
| CAW | CAP | OAS | HOAS | 180.0° | 180.0° |
| CAP | CAW | CAV | CAU | 171.6° | 54.3° |
| CAP | CAW | CAV | HAV | 49.9° | 174.3° |
| OAS | CAP | HAP | HAPA | 117.9° | 120.0° |
| OAS | CAP | CAW | CAV | 82.7° | 180.0° |
| HAP | CAP | OAS | HOAS | 59.3° | 60.0° |
| HAP | CAP | CAW | CAV | 37.9° | 59.9° |
| HAPA | CAP | OAS | HOAS | 59.4° | 60.0° |
| HAPA | CAP | CAW | CAV | 156.6° | 60.0° |
| NAR | CAU | CAV | CAW | 97.8° | 71.0° |
| NAR | CAU | CAV | HAV | 23.2° | 49.0° |
| HNAR | NAR | CAU | CAV | 4.8° | 4.5° |
| CAU | CAV | CAW | HAV | 121.7° | 120.0° |
