ESJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| CA | N | sing | 1.45Å | 1.50Å | |
| CA | CB | sing | 1.54Å | 1.54Å | |
| N | CAM | doub | 1.28Å | 1.34Å | |
| CB | SAJ | sing | 1.82Å | 1.82Å | |
| SAJ | CAM | sing | 1.77Å | 1.73Å | |
| CAM | CAO | sing | 1.48Å | 1.39Å | |
| CAO | NAI | doub | 1.29Å | 1.34Å | Aromatic |
| CAO | SAK | sing | 1.76Å | 1.68Å | Aromatic |
| NAI | CAP | sing | 1.34Å | 1.35Å | Aromatic |
| CAP | CAE | sing | 1.41Å | 1.40Å | Aromatic |
| CAP | CAQ | doub | 1.40Å | 1.41Å | Aromatic |
| CAE | CAD | doub | 1.36Å | 1.39Å | Aromatic |
| CAD | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | OAC | sing | 1.36Å | 1.35Å | |
| CAN | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
| CAQ | SAK | sing | 1.76Å | 1.69Å | Aromatic |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| OAC | HAC | sing | 0.97Å | 0.95Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 125.8° | 120.0° |
| O | C | CA | 116.6° | 120.0° |
| OXT | C | CA | 117.5° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C | CA | N | 108.8° | 109.1° |
| C | CA | CB | 110.9° | 109.1° |
| C | CA | HA | 108.6° | 109.1° |
| N | CA | CB | 110.7° | 111.2° |
| CA | N | CAM | 117.5° | 119.8° |
| N | CA | HA | 109.2° | 109.2° |
| CA | CB | SAJ | 103.3° | 103.2° |
| CB | CA | HA | 108.6° | 109.1° |
| CA | CB | HB1C | 111.0° | 110.6° |
| CA | CB | HB2C | 111.0° | 110.7° |
| N | CAM | SAJ | 110.3° | 110.0° |
| N | CAM | CAO | 126.0° | 125.0° |
| CB | SAJ | CAM | 97.8° | 95.7° |
| SAJ | CB | HB1C | 111.0° | 110.7° |
| SAJ | CB | HB2C | 111.0° | 110.7° |
| SAJ | CAM | CAO | 123.6° | 125.0° |
| CAM | CAO | NAI | 128.0° | 124.9° |
| CAM | CAO | SAK | 124.3° | 124.9° |
| NAI | CAO | SAK | 107.7° | 110.2° |
| CAO | NAI | CAP | 116.5° | 118.2° |
| CAO | SAK | CAQ | 96.2° | 90.3° |
| NAI | CAP | CAE | 128.1° | 128.7° |
| NAI | CAP | CAQ | 113.4° | 112.9° |
| CAE | CAP | CAQ | 118.4° | 118.3° |
| CAP | CAE | CAD | 120.8° | 120.6° |
| CAP | CAE | HAE | 119.6° | 119.7° |
| CAP | CAQ | CAF | 121.0° | 120.3° |
| CAP | CAQ | SAK | 106.2° | 108.4° |
| CAE | CAD | CAN | 120.1° | 120.7° |
| CAD | CAE | HAE | 119.6° | 119.7° |
| CAE | CAD | HAD | 120.0° | 119.6° |
| CAD | CAN | OAC | 119.6° | 120.0° |
| CAD | CAN | CAF | 120.2° | 120.0° |
| CAN | CAD | HAD | 119.9° | 119.6° |
| OAC | CAN | CAF | 120.2° | 120.1° |
| CAN | OAC | HAC | 109.5° | 114.0° |
| CAN | CAF | CAQ | 119.5° | 120.0° |
| CAN | CAF | HAF | 120.3° | 120.0° |
| CAF | CAQ | SAK | 132.8° | 131.3° |
| CAQ | CAF | HAF | 120.3° | 120.0° |
| HB1C | CB | HB2C | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 178.9° | 179.7° |
| O | C | CA | N | 137.8° | 18.6° |
| O | C | CA | CB | 100.1° | 103.2° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| O | C | CA | HA | 19.1° | 137.7° |
| OXT | C | CA | N | 41.1° | 161.8° |
| OXT | C | CA | CB | 80.9° | 76.5° |
| OXT | C | CA | HA | 159.9° | 42.6° |
| C | CA | N | CB | 122.1° | 120.4° |
| C | CA | N | HA | 118.4° | 119.2° |
| C | CA | CB | HA | 119.2° | 119.1° |
| C | CA | N | CAM | 116.9° | 120.5° |
| C | CA | CB | SAJ | 115.4° | 120.5° |
| CA | C | OXT | HXT | 178.8° | 179.8° |
| C | CA | CB | HB1C | 125.5° | 121.0° |
| C | CA | CB | HB2C | 3.6° | 2.0° |
| N | CA | CB | HA | 119.9° | 120.5° |
| N | CA | CB | SAJ | 5.5° | 0.1° |
| CA | N | CAM | SAJ | 2.0° | 0.1° |
| CA | N | CAM | CAO | 177.8° | 180.0° |
| N | CA | CB | HB1C | 113.6° | 118.5° |
| N | CA | CB | HB2C | 124.5° | 118.4° |
| CB | CA | N | CAM | 5.2° | 0.1° |
| CA | CB | SAJ | HB1C | 119.0° | 118.4° |
| CA | CB | SAJ | HB2C | 119.0° | 118.5° |
| CA | CB | SAJ | CAM | 4.0° | 0.0° |
| CA | CB | HB1C | HB2C | 122.8° | 123.1° |
| N | CAM | SAJ | CB | 1.5° | 0.0° |
| N | CAM | SAJ | CAO | 175.9° | 179.9° |
| N | CAM | CAO | NAI | 30.0° | 0.1° |
| N | CAM | CAO | SAK | 148.3° | 179.7° |
| CAM | N | CA | HA | 124.7° | 120.3° |
| CB | SAJ | CAM | CAO | 174.5° | 179.9° |
| SAJ | CB | CA | HA | 125.3° | 120.4° |
| SAJ | CB | HB1C | HB2C | 122.8° | 123.1° |
| SAJ | CAM | CAO | NAI | 154.7° | 180.0° |
| SAJ | CAM | CAO | SAK | 27.0° | 0.4° |
| CAM | SAJ | CB | HB1C | 115.0° | 118.4° |
| CAM | SAJ | CB | HB2C | 123.1° | 118.4° |
| CAM | CAO | NAI | SAK | 178.5° | 179.7° |
| CAM | CAO | NAI | CAP | 179.2° | 180.0° |
| CAM | CAO | SAK | CAQ | 179.1° | 179.9° |
| CAO | NAI | CAP | CAE | 179.5° | 180.0° |
| CAO | NAI | CAP | CAQ | 0.5° | 0.1° |
| NAI | CAO | SAK | CAQ | 0.5° | 0.4° |
| SAK | CAO | NAI | CAP | 0.6° | 0.3° |
| CAO | SAK | CAQ | CAP | 0.2° | 0.3° |
| CAO | SAK | CAQ | CAF | 179.9° | 180.0° |
| NAI | CAP | CAE | CAQ | 180.0° | 179.9° |
| NAI | CAP | CAE | CAD | 179.7° | 180.0° |
| NAI | CAP | CAQ | CAF | 179.8° | 180.0° |
| NAI | CAP | CAQ | SAK | 0.1° | 0.2° |
| NAI | CAP | CAE | HAE | 0.3° | 0.1° |
| CAP | CAE | CAD | HAE | 180.0° | 179.9° |
| CAP | CAE | CAD | CAN | 0.1° | 0.1° |
| CAE | CAP | CAQ | CAF | 0.2° | 0.0° |
| CAE | CAP | CAQ | SAK | 179.9° | 179.7° |
| CAP | CAE | CAD | HAD | 179.9° | 179.9° |
| CAQ | CAP | CAE | CAD | 0.3° | 0.0° |
| CAP | CAQ | CAF | CAN | 0.0° | 0.0° |
| CAP | CAQ | CAF | SAK | 179.8° | 179.7° |
| CAQ | CAP | CAE | HAE | 179.7° | 180.0° |
| CAP | CAQ | CAF | HAF | 180.0° | 180.0° |
| CAE | CAD | CAN | HAD | 180.0° | 180.0° |
| CAE | CAD | CAN | OAC | 179.8° | 180.0° |
| CAE | CAD | CAN | CAF | 0.1° | 0.0° |
| CAD | CAN | OAC | CAF | 179.9° | 180.0° |
| CAD | CAN | CAF | CAQ | 0.1° | 0.0° |
| CAN | CAD | CAE | HAE | 179.9° | 180.0° |
| CAD | CAN | OAC | HAC | 180.0° | 90.1° |
| CAD | CAN | CAF | HAF | 179.9° | 180.0° |
| OAC | CAN | CAF | CAQ | 179.7° | 180.0° |
| OAC | CAN | CAD | HAD | 0.3° | 0.0° |
| OAC | CAN | CAF | HAF | 0.3° | 0.0° |
| CAN | CAF | CAQ | HAF | 180.0° | 180.0° |
| CAN | CAF | CAQ | SAK | 179.8° | 179.6° |
| CAF | CAN | CAD | HAD | 179.9° | 179.9° |
| CAF | CAN | OAC | HAC | 0.1° | 90.0° |
| SAK | CAQ | CAF | HAF | 0.2° | 0.4° |
| HA | CA | CB | HB1C | 6.3° | 1.9° |
| HA | CA | CB | HB2C | 115.7° | 121.1° |
| HAE | CAE | CAD | HAD | 0.1° | 0.0° |
