PRD_000797
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.24Å | |
| OXT | C | sing | 1.34Å | 1.25Å | |
| C | CA | sing | 1.51Å | 1.56Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| N | CAU | sing | 1.35Å | 1.32Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| CB | CA | sing | 1.53Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CAM | CB | sing | 1.53Å | 1.52Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CAI | 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 | |
| CAR | CAB | sing | 1.51Å | 1.54Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAR | OAC | doub | 1.21Å | 1.25Å | |
| CAS | OAD | doub | 1.21Å | 1.27Å | |
| OAF | CAU | doub | 1.21Å | 1.23Å | |
| CAS | OAG | sing | 1.34Å | 1.24Å | |
| OAG | HOAG | sing | 0.97Å | 0.95Å | |
| CAI | CAJ | sing | 1.53Å | 1.53Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAK | CAJ | sing | 1.53Å | 1.52Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAK | CAL | sing | 1.53Å | 1.53Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | CAM | sing | 1.53Å | 1.53Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAO | CAW | sing | 1.53Å | 1.55Å | |
| CAO | CAS | sing | 1.51Å | 1.55Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAW | NAP | sing | 1.46Å | 1.49Å | |
| NAP | CAR | sing | 1.35Å | 1.35Å | |
| NAP | HNAP | sing | 0.97Å | 1.00Å | |
| CAU | CAW | sing | 1.51Å | 1.55Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 124.1° | 120.0° |
| O | C | CA | 117.9° | 120.0° |
| OXT | C | CA | 118.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C | CA | N | 112.5° | 109.4° |
| C | CA | CB | 110.4° | 109.5° |
| C | CA | HA | 105.6° | 109.5° |
| CA | N | CAU | 119.1° | 120.0° |
| CA | N | HN | 120.4° | 120.0° |
| N | CA | CB | 105.7° | 109.5° |
| N | CA | HA | 110.3° | 109.5° |
| CAU | N | HN | 120.5° | 120.0° |
| N | CAU | OAF | 119.5° | 120.1° |
| N | CAU | CAW | 116.9° | 120.0° |
| CB | CA | HA | 112.5° | 109.5° |
| CA | CB | CAM | 112.2° | 109.4° |
| CA | CB | HB | 108.6° | 109.5° |
| CA | CB | HBA | 108.6° | 109.5° |
| CAM | CB | HB | 108.6° | 109.4° |
| CAM | CB | HBA | 108.6° | 109.4° |
| CB | CAM | CAL | 109.7° | 109.4° |
| CB | CAM | HAM | 109.4° | 109.5° |
| CB | CAM | HAMA | 109.4° | 109.5° |
| HB | CB | HBA | 110.3° | 109.5° |
| CAI | CAA | HAA | 109.5° | 109.5° |
| CAI | CAA | HAAA | 109.5° | 109.5° |
| CAI | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAI | CAJ | 110.6° | 109.5° |
| CAA | CAI | HAI | 109.1° | 109.5° |
| CAA | CAI | HAIA | 109.1° | 109.5° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| CAR | CAB | HAB | 109.5° | 109.5° |
| CAR | CAB | HABA | 109.5° | 109.5° |
| CAR | CAB | HABB | 109.5° | 109.5° |
| CAB | CAR | OAC | 120.4° | 120.0° |
| CAB | CAR | NAP | 113.8° | 120.0° |
| HAB | CAB | HABA | 109.5° | 109.4° |
| HAB | CAB | HABB | 109.4° | 109.4° |
| HABA | CAB | HABB | 109.5° | 109.4° |
| OAC | CAR | NAP | 125.2° | 120.0° |
| OAD | CAS | OAG | 125.6° | 120.0° |
| OAD | CAS | CAO | 117.6° | 120.0° |
| OAF | CAU | CAW | 123.6° | 120.0° |
| CAS | OAG | HOAG | 109.5° | 117.0° |
| OAG | CAS | CAO | 116.8° | 120.0° |
| CAJ | CAI | HAI | 109.1° | 109.4° |
| CAJ | CAI | HAIA | 109.1° | 109.5° |
| CAI | CAJ | CAK | 110.4° | 109.5° |
| CAI | CAJ | HAJ | 109.2° | 109.5° |
| CAI | CAJ | HAJA | 109.2° | 109.5° |
| HAI | CAI | HAIA | 109.8° | 109.5° |
| CAK | CAJ | HAJ | 109.2° | 109.4° |
| CAK | CAJ | HAJA | 109.2° | 109.5° |
| CAJ | CAK | CAL | 113.5° | 109.5° |
| CAJ | CAK | HAK | 108.1° | 109.4° |
| CAJ | CAK | HAKA | 108.1° | 109.5° |
| HAJ | CAJ | HAJA | 109.8° | 109.5° |
| CAL | CAK | HAK | 108.2° | 109.5° |
| CAL | CAK | HAKA | 108.2° | 109.5° |
| CAK | CAL | CAM | 109.9° | 109.4° |
| CAK | CAL | HAL | 109.3° | 109.5° |
| CAK | CAL | HALA | 109.3° | 109.5° |
| HAK | CAK | HAKA | 110.8° | 109.5° |
| CAM | CAL | HAL | 109.3° | 109.5° |
| CAM | CAL | HALA | 109.3° | 109.5° |
| CAL | CAM | HAM | 109.4° | 109.5° |
| CAL | CAM | HAMA | 109.4° | 109.5° |
| HAL | CAL | HALA | 109.6° | 109.5° |
| HAM | CAM | HAMA | 109.6° | 109.5° |
| CAW | CAO | CAS | 112.3° | 109.5° |
| CAW | CAO | HAO | 108.5° | 109.5° |
| CAW | CAO | HAOA | 108.6° | 109.4° |
| CAO | CAW | NAP | 110.3° | 109.5° |
| CAO | CAW | CAU | 108.2° | 109.5° |
| CAO | CAW | HAW | 110.8° | 109.5° |
| CAS | CAO | HAO | 108.6° | 109.5° |
| CAS | CAO | HAOA | 108.6° | 109.5° |
| HAO | CAO | HAOA | 110.4° | 109.5° |
| CAW | NAP | CAR | 123.6° | 120.0° |
| CAW | NAP | HNAP | 118.2° | 120.0° |
| NAP | CAW | CAU | 112.1° | 109.5° |
| NAP | CAW | HAW | 106.6° | 109.4° |
| CAR | NAP | HNAP | 118.2° | 120.0° |
| CAU | CAW | HAW | 108.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 179.5° | 179.6° |
| O | C | CA | N | 155.5° | 0.0° |
| O | C | CA | CB | 86.7° | 119.9° |
| O | C | CA | HA | 35.1° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.3° |
| OXT | C | CA | N | 24.0° | 179.7° |
| OXT | C | CA | CB | 93.8° | 59.7° |
| OXT | C | CA | HA | 144.4° | 60.4° |
| C | CA | N | CB | 120.6° | 120.0° |
| C | CA | N | HA | 117.6° | 120.0° |
| C | CA | N | CAU | 61.3° | 85.0° |
| C | CA | N | HN | 118.7° | 95.1° |
| C | CA | CB | HA | 117.7° | 120.0° |
| C | CA | CB | CAM | 69.1° | 175.0° |
| C | CA | CB | HB | 170.9° | 65.0° |
| C | CA | CB | HBA | 50.9° | 55.1° |
| CA | C | OXT | HXT | 179.5° | 180.0° |
| CA | N | CAU | HN | 180.0° | 179.9° |
| N | CA | CB | HA | 120.4° | 120.0° |
| N | CA | CB | CAM | 168.9° | 65.1° |
| N | CA | CB | HB | 48.9° | 54.9° |
| N | CA | CB | HBA | 71.1° | 175.0° |
| CA | N | CAU | OAF | 0.4° | 0.0° |
| CA | N | CAU | CAW | 179.2° | 180.0° |
| CAU | N | CA | CB | 178.1° | 155.0° |
| CAU | N | CA | HA | 56.3° | 35.0° |
| N | CAU | OAF | CAW | 179.6° | 180.0° |
| N | CAU | CAW | CAO | 76.9° | 60.0° |
| N | CAU | CAW | NAP | 161.3° | 180.0° |
| N | CAU | CAW | HAW | 43.5° | 60.0° |
| HN | N | CA | CB | 1.9° | 24.9° |
| HN | N | CA | HA | 123.7° | 145.0° |
| HN | N | CAU | OAF | 179.6° | 180.0° |
| HN | N | CAU | CAW | 0.8° | 0.0° |
| CA | CB | CAM | HB | 120.0° | 120.0° |
| CA | CB | CAM | HBA | 120.0° | 120.0° |
| CA | CB | HB | HBA | 118.9° | 120.1° |
| CA | CB | CAM | CAL | 167.3° | 180.0° |
| CA | CB | CAM | HAM | 47.3° | 60.0° |
| CA | CB | CAM | HAMA | 72.7° | 60.1° |
| HA | CA | CB | CAM | 48.5° | 55.0° |
| HA | CA | CB | HB | 71.5° | 174.9° |
| HA | CA | CB | HBA | 168.5° | 65.0° |
| CAM | CB | HB | HBA | 118.9° | 120.0° |
| CB | CAM | CAL | CAK | 73.5° | 180.0° |
| CB | CAM | CAL | HAM | 120.0° | 119.9° |
| CB | CAM | CAL | HAMA | 120.0° | 120.0° |
| CB | CAM | CAL | HAL | 46.5° | 60.0° |
| CB | CAM | CAL | HALA | 166.5° | 60.0° |
| CB | CAM | HAM | HAMA | 119.9° | 120.1° |
| HB | CB | CAM | CAL | 72.7° | 60.0° |
| HB | CB | CAM | HAM | 167.3° | 180.0° |
| HB | CB | CAM | HAMA | 47.3° | 60.0° |
| HBA | CB | CAM | CAL | 47.3° | 60.0° |
| HBA | CB | CAM | HAM | 72.7° | 59.9° |
| HBA | CB | CAM | HAMA | 167.3° | 180.0° |
| CAI | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAI | CAA | HAA | HAAB | 120.0° | 120.1° |
| CAI | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAI | CAJ | HAI | 120.0° | 120.0° |
| CAA | CAI | CAJ | HAIA | 120.0° | 120.1° |
| CAA | CAI | HAI | HAIA | 119.5° | 120.0° |
| CAA | CAI | CAJ | CAK | 54.0° | 180.0° |
| CAA | CAI | CAJ | HAJ | 174.0° | 60.1° |
| CAA | CAI | CAJ | HAJA | 65.9° | 59.9° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAI | CAJ | 180.0° | 59.9° |
| HAA | CAA | CAI | HAI | 60.0° | 60.0° |
| HAA | CAA | CAI | HAIA | 60.0° | 180.0° |
| HAAA | CAA | CAI | CAJ | 60.0° | 60.1° |
| HAAA | CAA | CAI | HAI | 60.0° | 180.0° |
| HAAA | CAA | CAI | HAIA | 180.0° | 60.0° |
| HAAB | CAA | CAI | CAJ | 60.0° | 180.0° |
| HAAB | CAA | CAI | HAI | 180.0° | 60.1° |
| HAAB | CAA | CAI | HAIA | 60.0° | 59.9° |
| CAR | CAB | HAB | HABA | 120.0° | 120.0° |
| CAR | CAB | HAB | HABB | 120.0° | 120.1° |
| CAR | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAR | OAC | NAP | 171.0° | 180.0° |
| CAB | CAR | NAP | CAW | 176.5° | 175.0° |
| CAB | CAR | NAP | HNAP | 3.5° | 5.0° |
| HAB | CAB | HABA | HABB | 120.0° | 119.9° |
| HAB | CAB | CAR | OAC | 0.0° | 90.0° |
| HAB | CAB | CAR | NAP | 172.0° | 90.0° |
| HABA | CAB | CAR | OAC | 120.0° | 30.0° |
| HABA | CAB | CAR | NAP | 68.0° | 150.0° |
| HABB | CAB | CAR | OAC | 120.0° | 150.0° |
| HABB | CAB | CAR | NAP | 52.0° | 30.0° |
| OAC | CAR | NAP | CAW | 5.0° | 5.0° |
| OAC | CAR | NAP | HNAP | 175.0° | 175.0° |
| OAD | CAS | OAG | CAO | 179.6° | 179.9° |
| OAD | CAS | OAG | HOAG | 0.0° | 0.0° |
| OAD | CAS | CAO | CAW | 95.8° | 4.5° |
| OAD | CAS | CAO | HAO | 24.2° | 124.5° |
| OAD | CAS | CAO | HAOA | 144.2° | 115.5° |
| OAF | CAU | CAW | CAO | 102.7° | 120.0° |
| OAF | CAU | CAW | NAP | 19.1° | 0.0° |
| OAF | CAU | CAW | HAW | 136.9° | 120.0° |
| OAG | CAS | CAO | CAW | 84.6° | 175.5° |
| OAG | CAS | CAO | HAO | 155.4° | 55.4° |
| OAG | CAS | CAO | HAOA | 35.4° | 64.6° |
| HOAG | OAG | CAS | CAO | 179.5° | 179.9° |
| CAJ | CAI | HAI | HAIA | 119.6° | 120.0° |
| CAI | CAJ | CAK | HAJ | 120.0° | 120.0° |
| CAI | CAJ | CAK | HAJA | 120.0° | 120.0° |
| CAI | CAJ | HAJ | HAJA | 119.7° | 120.0° |
| CAI | CAJ | CAK | CAL | 115.7° | 180.0° |
| CAI | CAJ | CAK | HAK | 4.3° | 60.0° |
| CAI | CAJ | CAK | HAKA | 124.3° | 60.0° |
| HAI | CAI | CAJ | CAK | 66.0° | 60.0° |
| HAI | CAI | CAJ | HAJ | 54.0° | 180.0° |
| HAI | CAI | CAJ | HAJA | 174.0° | 60.0° |
| HAIA | CAI | CAJ | CAK | 174.0° | 60.0° |
| HAIA | CAI | CAJ | HAJ | 66.0° | 60.0° |
| HAIA | CAI | CAJ | HAJA | 54.0° | 180.0° |
| CAK | CAJ | HAJ | HAJA | 119.6° | 120.0° |
| CAJ | CAK | CAL | HAK | 120.0° | 119.9° |
| CAJ | CAK | CAL | HAKA | 120.0° | 120.0° |
| CAJ | CAK | HAK | HAKA | 118.3° | 120.0° |
| CAJ | CAK | CAL | CAM | 108.2° | 180.0° |
| CAJ | CAK | CAL | HAL | 11.8° | 60.1° |
| CAJ | CAK | CAL | HALA | 131.7° | 60.0° |
| HAJ | CAJ | CAK | CAL | 124.3° | 60.0° |
| HAJ | CAJ | CAK | HAK | 115.7° | 180.0° |
| HAJ | CAJ | CAK | HAKA | 4.3° | 60.0° |
| HAJA | CAJ | CAK | CAL | 4.3° | 60.0° |
| HAJA | CAJ | CAK | HAK | 124.3° | 60.0° |
| HAJA | CAJ | CAK | HAKA | 115.7° | 180.0° |
| CAL | CAK | HAK | HAKA | 118.4° | 120.0° |
| CAK | CAL | CAM | HAL | 120.0° | 120.0° |
| CAK | CAL | CAM | HALA | 120.0° | 120.0° |
| CAK | CAL | HAL | HALA | 119.8° | 120.0° |
| CAK | CAL | CAM | HAM | 46.5° | 60.0° |
| CAK | CAL | CAM | HAMA | 166.5° | 60.0° |
| HAK | CAK | CAL | CAM | 131.8° | 60.0° |
| HAK | CAK | CAL | HAL | 108.2° | 180.0° |
| HAK | CAK | CAL | HALA | 11.7° | 60.0° |
| HAKA | CAK | CAL | CAM | 11.7° | 60.0° |
| HAKA | CAK | CAL | HAL | 131.7° | 60.0° |
| HAKA | CAK | CAL | HALA | 108.3° | 180.0° |
| CAM | CAL | HAL | HALA | 119.8° | 120.0° |
| CAL | CAM | HAM | HAMA | 119.9° | 120.0° |
| HAL | CAL | CAM | HAM | 166.5° | 59.9° |
| HAL | CAL | CAM | HAMA | 73.5° | 180.0° |
| HALA | CAL | CAM | HAM | 73.6° | 179.9° |
| HALA | CAL | CAM | HAMA | 46.5° | 60.0° |
| CAW | CAO | CAS | HAO | 120.0° | 120.1° |
| CAW | CAO | CAS | HAOA | 120.0° | 119.9° |
| CAW | CAO | HAO | HAOA | 118.9° | 120.0° |
| CAO | CAW | NAP | CAU | 120.6° | 120.0° |
| CAO | CAW | NAP | HAW | 120.3° | 120.0° |
| CAO | CAW | NAP | CAR | 87.0° | 153.2° |
| CAO | CAW | NAP | HNAP | 93.0° | 26.8° |
| CAO | CAW | CAU | HAW | 120.4° | 120.0° |
| CAS | CAO | HAO | HAOA | 118.9° | 120.0° |
| CAS | CAO | CAW | NAP | 66.3° | 65.5° |
| CAS | CAO | CAW | CAU | 170.7° | 174.4° |
| CAS | CAO | CAW | HAW | 51.5° | 54.4° |
| HAO | CAO | CAW | NAP | 53.7° | 174.4° |
| HAO | CAO | CAW | CAU | 69.3° | 54.4° |
| HAO | CAO | CAW | HAW | 171.5° | 65.6° |
| HAOA | CAO | CAW | NAP | 173.7° | 54.4° |
| HAOA | CAO | CAW | CAU | 50.7° | 65.6° |
| HAOA | CAO | CAW | HAW | 68.5° | 174.4° |
| CAW | NAP | CAR | HNAP | 180.0° | 180.0° |
| NAP | CAW | CAU | HAW | 117.7° | 120.0° |
| CAR | NAP | CAW | CAU | 152.4° | 86.8° |
| CAR | NAP | CAW | HAW | 33.3° | 33.2° |
| HNAP | NAP | CAW | CAU | 27.6° | 93.2° |
| HNAP | NAP | CAW | HAW | 146.7° | 146.8° |
