MD5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | CA | sing | 1.51Å | 1.55Å | |
| N | CAB | sing | 1.35Å | 1.35Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| OXT | C | sing | 1.34Å | 1.25Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CA | N | sing | 1.46Å | 1.47Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | SAL | sing | 1.81Å | 1.86Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CAA | OAI | sing | 1.35Å | 1.26Å | |
| CAB | CAA | sing | 1.49Å | 1.50Å | |
| CAB | OAH | doub | 1.21Å | 1.22Å | |
| OAI | HOAI | sing | 0.97Å | 0.95Å | |
| OAJ | CAA | doub | 1.21Å | 1.25Å | |
| SAL | CAM | sing | 1.81Å | 1.80Å | |
| CAM | CAN | sing | 1.51Å | 1.41Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAN | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAN | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.41Å | Aromatic |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAP | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAR | CAQ | sing | 1.38Å | 1.40Å | Aromatic |
| CAR | NAT | sing | 1.48Å | 1.34Å | |
| CAS | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | HAS | sing | 1.08Å | 1.08Å | |
| NAT | OAU | doub | 1.22Å | 1.27Å | |
| OAV | NAT | sing | 1.22Å | 1.43Å | |
| O | C | doub | 1.21Å | 1.24Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | C | OXT | 118.9° | 120.0° |
| C | CA | N | 106.2° | 109.5° |
| C | CA | CB | 108.6° | 109.4° |
| C | CA | HA | 111.0° | 109.5° |
| CA | C | O | 117.3° | 120.0° |
| CAB | N | H2 | 119.8° | 120.0° |
| CAB | N | CA | 120.4° | 120.0° |
| N | CAB | CAA | 114.9° | 120.0° |
| N | CAB | OAH | 124.9° | 120.0° |
| H2 | N | CA | 119.8° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| OXT | C | O | 123.8° | 120.0° |
| N | CA | CB | 105.9° | 109.4° |
| N | CA | HA | 113.5° | 109.5° |
| CB | CA | HA | 111.3° | 109.5° |
| CA | CB | SAL | 119.6° | 109.4° |
| CA | CB | HB2 | 106.2° | 109.5° |
| CA | CB | HB3 | 106.2° | 109.4° |
| SAL | CB | HB2 | 106.2° | 109.5° |
| SAL | CB | HB3 | 106.2° | 109.4° |
| CB | SAL | CAM | 108.5° | 103.0° |
| HB2 | CB | HB3 | 112.5° | 109.5° |
| OAI | CAA | CAB | 119.7° | 120.0° |
| CAA | OAI | HOAI | 109.5° | 117.0° |
| OAI | CAA | OAJ | 120.6° | 120.0° |
| CAA | CAB | OAH | 120.1° | 120.0° |
| CAB | CAA | OAJ | 119.7° | 120.0° |
| SAL | CAM | CAN | 113.5° | 109.5° |
| SAL | CAM | HAM | 108.2° | 109.5° |
| SAL | CAM | HAMA | 108.2° | 109.5° |
| CAN | CAM | HAM | 108.1° | 109.4° |
| CAN | CAM | HAMA | 108.2° | 109.5° |
| CAM | CAN | CAO | 124.5° | 120.0° |
| CAM | CAN | CAS | 117.4° | 120.0° |
| HAM | CAM | HAMA | 110.8° | 109.4° |
| CAO | CAN | CAS | 118.1° | 120.0° |
| CAN | CAO | CAP | 120.1° | 120.0° |
| CAN | CAO | HAO | 119.9° | 120.0° |
| CAN | CAS | CAR | 122.7° | 120.0° |
| CAN | CAS | HAS | 118.6° | 120.0° |
| CAP | CAO | HAO | 119.9° | 120.0° |
| CAO | CAP | CAQ | 121.0° | 120.0° |
| CAO | CAP | HAP | 119.5° | 119.9° |
| CAQ | CAP | HAP | 119.5° | 120.0° |
| CAP | CAQ | HAQ | 120.8° | 120.0° |
| CAP | CAQ | CAR | 118.4° | 120.0° |
| HAQ | CAQ | CAR | 120.8° | 120.0° |
| CAQ | CAR | NAT | 126.2° | 120.0° |
| CAQ | CAR | CAS | 119.7° | 120.0° |
| NAT | CAR | CAS | 114.1° | 120.0° |
| CAR | NAT | OAU | 121.5° | 120.0° |
| CAR | NAT | OAV | 117.1° | 120.0° |
| CAR | CAS | HAS | 118.6° | 120.0° |
| OAU | NAT | OAV | 121.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | CA | N | CAB | 145.2° | 85.0° |
| C | CA | N | H2 | 34.8° | 94.9° |
| CA | C | OXT | O | 177.7° | 179.6° |
| CA | C | OXT | HXT | 177.8° | 180.0° |
| C | CA | N | CB | 115.3° | 119.9° |
| C | CA | N | HA | 122.3° | 120.1° |
| C | CA | CB | HA | 122.5° | 120.0° |
| C | CA | CB | SAL | 172.1° | 180.0° |
| C | CA | CB | HB2 | 52.1° | 60.0° |
| C | CA | CB | HB3 | 67.9° | 60.0° |
| CAB | N | H2 | CA | 180.0° | 179.9° |
| CAB | N | CA | CB | 99.5° | 155.0° |
| CAB | N | CA | HA | 22.9° | 35.0° |
| N | CAB | CAA | OAI | 180.0° | 180.0° |
| N | CAB | CAA | OAH | 178.5° | 180.0° |
| N | CAB | CAA | OAJ | 1.4° | 0.0° |
| H2 | N | CA | CB | 80.5° | 25.0° |
| H2 | N | CA | HA | 157.1° | 145.0° |
| H2 | N | CAB | CAA | 0.1° | 0.0° |
| H2 | N | CAB | OAH | 178.3° | 179.9° |
| OXT | C | CA | N | 5.6° | 180.0° |
| OXT | C | CA | CB | 119.0° | 60.1° |
| OXT | C | CA | HA | 118.3° | 59.9° |
| HXT | OXT | C | O | 0.0° | 0.4° |
| N | CA | CB | HA | 123.8° | 120.0° |
| N | CA | CB | SAL | 58.4° | 60.0° |
| N | CA | CB | HB2 | 61.6° | 60.0° |
| N | CA | CB | HB3 | 178.4° | 180.0° |
| CA | N | CAB | CAA | 179.9° | 180.0° |
| CA | N | CAB | OAH | 1.7° | 0.0° |
| N | CA | C | O | 172.3° | 0.4° |
| CA | CB | SAL | HB2 | 120.0° | 120.1° |
| CA | CB | SAL | HB3 | 120.0° | 119.9° |
| CA | CB | HB2 | HB3 | 115.8° | 120.0° |
| CA | CB | SAL | CAM | 74.5° | 180.0° |
| CB | CA | C | O | 58.9° | 120.3° |
| HA | CA | CB | SAL | 65.4° | 60.0° |
| HA | CA | CB | HB2 | 174.6° | 179.9° |
| HA | CA | CB | HB3 | 54.7° | 60.0° |
| HA | CA | C | O | 63.8° | 119.7° |
| SAL | CB | HB2 | HB3 | 115.8° | 120.0° |
| CB | SAL | CAM | CAN | 173.0° | 180.0° |
| CB | SAL | CAM | HAM | 67.0° | 60.0° |
| CB | SAL | CAM | HAMA | 53.0° | 60.0° |
| HB2 | CB | SAL | CAM | 165.5° | 60.0° |
| HB3 | CB | SAL | CAM | 45.5° | 60.1° |
| OAI | CAA | CAB | OAJ | 178.6° | 180.0° |
| OAI | CAA | CAB | OAH | 1.5° | 0.0° |
| CAB | CAA | OAI | HOAI | 178.6° | 180.0° |
| OAH | CAB | CAA | OAJ | 177.2° | 180.0° |
| HOAI | OAI | CAA | OAJ | 0.0° | 0.0° |
| SAL | CAM | CAN | HAM | 120.0° | 120.0° |
| SAL | CAM | CAN | HAMA | 120.0° | 120.0° |
| SAL | CAM | HAM | HAMA | 118.4° | 120.0° |
| SAL | CAM | CAN | CAO | 4.6° | 90.0° |
| SAL | CAM | CAN | CAS | 177.4° | 90.2° |
| CAN | CAM | HAM | HAMA | 118.4° | 120.0° |
| CAM | CAN | CAO | CAS | 178.0° | 179.8° |
| CAM | CAN | CAO | CAP | 178.8° | 180.0° |
| CAM | CAN | CAO | HAO | 1.2° | 0.0° |
| CAM | CAN | CAS | CAR | 179.1° | 179.7° |
| CAM | CAN | CAS | HAS | 0.9° | 0.0° |
| HAM | CAM | CAN | CAO | 124.6° | 30.0° |
| HAM | CAM | CAN | CAS | 57.4° | 149.8° |
| HAMA | CAM | CAN | CAO | 115.4° | 150.0° |
| HAMA | CAM | CAN | CAS | 62.6° | 29.8° |
| CAN | CAO | CAP | HAO | 180.0° | 180.0° |
| CAN | CAO | CAP | CAQ | 0.7° | 0.0° |
| CAN | CAO | CAP | HAP | 179.3° | 180.0° |
| CAO | CAN | CAS | CAR | 1.0° | 0.5° |
| CAO | CAN | CAS | HAS | 179.0° | 179.8° |
| CAS | CAN | CAO | CAP | 0.9° | 0.3° |
| CAS | CAN | CAO | HAO | 179.1° | 179.8° |
| CAN | CAS | CAR | CAQ | 1.0° | 0.5° |
| CAN | CAS | CAR | NAT | 179.6° | 179.7° |
| CAN | CAS | CAR | HAS | 180.0° | 179.8° |
| CAO | CAP | CAQ | HAP | 180.0° | 180.0° |
| CAO | CAP | CAQ | HAQ | 179.3° | 179.9° |
| CAO | CAP | CAQ | CAR | 0.7° | 0.0° |
| HAO | CAO | CAP | CAQ | 179.3° | 180.0° |
| HAO | CAO | CAP | HAP | 0.7° | 0.0° |
| CAP | CAQ | HAQ | CAR | 180.0° | 179.9° |
| CAP | CAQ | CAR | NAT | 179.9° | 179.9° |
| CAP | CAQ | CAR | CAS | 0.8° | 0.3° |
| HAP | CAP | CAQ | HAQ | 0.7° | 0.1° |
| HAP | CAP | CAQ | CAR | 179.3° | 180.0° |
| HAQ | CAQ | CAR | NAT | 0.2° | 0.0° |
| HAQ | CAQ | CAR | CAS | 179.2° | 179.8° |
| CAQ | CAR | NAT | CAS | 179.4° | 179.8° |
| CAQ | CAR | CAS | HAS | 179.0° | 179.8° |
| CAQ | CAR | NAT | OAU | 0.5° | 0.0° |
| CAQ | CAR | NAT | OAV | 179.7° | 180.0° |
| NAT | CAR | CAS | HAS | 0.4° | 0.1° |
| CAR | NAT | OAU | OAV | 179.8° | 179.9° |
| CAS | CAR | NAT | OAU | 179.9° | 179.8° |
| CAS | CAR | NAT | OAV | 0.3° | 0.1° |
