AUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| N | CN | sing | 1.47Å | 1.46Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CB | OG1 | sing | 1.43Å | 1.41Å | |
| CB | CG2 | sing | 1.53Å | 1.56Å | |
| CE | CZ | doub | 1.31Å | 1.36Å | |
| CE | CD2 | sing | 1.51Å | 1.47Å | |
| CH | CZ | sing | 1.51Å | 1.43Å | |
| CH | CAA | sing | 1.53Å | 1.45Å | |
| CAA | CAI | sing | 1.53Å | 1.53Å | |
| CAB | CAC | doub | 1.37Å | 1.39Å | Aromatic |
| CAB | CAD | sing | 1.39Å | 1.38Å | Aromatic |
| CAC | CAJ | sing | 1.41Å | 1.43Å | Aromatic |
| CAD | NAL | doub | 1.31Å | 1.36Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.41Å | Aromatic |
| CAE | CAG | doub | 1.36Å | 1.38Å | Aromatic |
| CAF | CAH | doub | 1.36Å | 1.41Å | Aromatic |
| CAG | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAH | CAK | sing | 1.41Å | 1.37Å | Aromatic |
| CAI | NAL | sing | 1.47Å | 1.46Å | |
| CAJ | CAK | doub | 1.42Å | 1.39Å | Aromatic |
| CAK | NAL | sing | 1.34Å | 1.46Å | Aromatic |
| CD1 | CG2 | sing | 1.53Å | 1.53Å | |
| CD2 | CG2 | sing | 1.53Å | 1.53Å | |
| C | OXT | sing | 1.34Å | 1.35Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CE | HE | sing | 1.08Å | 1.08Å | |
| CH | HH | sing | 1.09Å | 1.10Å | |
| CH | HHA | sing | 1.09Å | 1.10Å | |
| CN | HNA | sing | 1.09Å | 1.10Å | |
| CN | HNB | sing | 1.09Å | 1.10Å | |
| CN | HNC | sing | 1.09Å | 1.10Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1A | sing | 1.09Å | 1.10Å | |
| CD1 | HD1B | sing | 1.09Å | 1.10Å | |
| CD2 | HD2 | sing | 1.09Å | 1.10Å | |
| CD2 | HD2A | sing | 1.09Å | 1.10Å | |
| OG1 | HOG1 | sing | 0.97Å | 0.95Å | |
| CG2 | HG2 | 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 | CA | 122.8° | 120.0° |
| O | C | OXT | 123.2° | 120.0° |
| C | CA | N | 111.7° | 109.4° |
| C | CA | CB | 112.4° | 109.5° |
| CA | C | OXT | 113.9° | 120.0° |
| C | CA | HA | 105.4° | 109.5° |
| CA | N | CN | 119.2° | 111.0° |
| N | CA | CB | 115.0° | 109.5° |
| CA | N | H | 107.0° | 111.0° |
| N | CA | HA | 106.2° | 109.4° |
| CN | N | H | 107.0° | 111.1° |
| N | CN | HNA | 109.5° | 109.4° |
| N | CN | HNB | 109.5° | 109.5° |
| N | CN | HNC | 109.4° | 109.5° |
| CA | CB | OG1 | 108.2° | 109.5° |
| CA | CB | CG2 | 113.2° | 109.5° |
| CB | CA | HA | 105.4° | 109.5° |
| CA | CB | HB | 107.4° | 109.5° |
| OG1 | CB | CG2 | 112.2° | 109.5° |
| OG1 | CB | HB | 108.8° | 109.4° |
| CB | OG1 | HOG1 | 109.5° | 113.9° |
| CB | CG2 | CD1 | 112.2° | 109.5° |
| CB | CG2 | CD2 | 112.4° | 109.5° |
| CG2 | CB | HB | 106.9° | 109.5° |
| CB | CG2 | HG2 | 106.7° | 109.5° |
| CZ | CE | CD2 | 117.2° | 120.0° |
| CE | CZ | CH | 122.7° | 120.1° |
| CZ | CE | HE | 121.4° | 119.9° |
| CE | CZ | HZ | 118.6° | 119.9° |
| CE | CD2 | CG2 | 113.3° | 109.5° |
| CD2 | CE | HE | 121.4° | 120.0° |
| CE | CD2 | HD2 | 108.5° | 109.4° |
| CE | CD2 | HD2A | 108.5° | 109.5° |
| CZ | CH | CAA | 117.5° | 109.4° |
| CZ | CH | HH | 107.4° | 109.5° |
| CZ | CH | HHA | 107.4° | 109.4° |
| CH | CZ | HZ | 118.7° | 120.0° |
| CH | CAA | CAI | 113.8° | 109.5° |
| CAA | CH | HH | 107.4° | 109.5° |
| CAA | CH | HHA | 107.5° | 109.4° |
| CH | CAA | HAA | 108.4° | 109.5° |
| CH | CAA | HAAA | 108.4° | 109.4° |
| CAA | CAI | NAL | 106.8° | 109.5° |
| CAI | CAA | HAA | 108.4° | 109.5° |
| CAI | CAA | HAAA | 108.4° | 109.4° |
| CAA | CAI | HAI | 110.1° | 109.5° |
| CAA | CAI | HAIA | 110.2° | 109.4° |
| CAC | CAB | CAD | 120.8° | 119.9° |
| CAB | CAC | CAJ | 116.5° | 118.1° |
| CAC | CAB | HAB | 119.6° | 120.0° |
| CAB | CAC | HAC | 121.7° | 120.9° |
| CAB | CAD | NAL | 123.0° | 121.7° |
| CAD | CAB | HAB | 119.6° | 120.1° |
| CAB | CAD | HAD | 118.5° | 119.1° |
| CAC | CAJ | CAG | 115.1° | 121.4° |
| CAC | CAJ | CAK | 123.9° | 119.0° |
| CAJ | CAC | HAC | 121.8° | 121.0° |
| CAD | NAL | CAI | 120.8° | 119.3° |
| CAD | NAL | CAK | 119.0° | 121.4° |
| NAL | CAD | HAD | 118.5° | 119.2° |
| CAF | CAE | CAG | 120.8° | 120.8° |
| CAE | CAF | CAH | 118.4° | 121.1° |
| CAF | CAE | HAE | 119.6° | 119.6° |
| CAE | CAF | HAF | 120.8° | 119.4° |
| CAE | CAG | CAJ | 119.2° | 119.6° |
| CAG | CAE | HAE | 119.6° | 119.6° |
| CAE | CAG | HAG | 120.4° | 120.2° |
| CAF | CAH | CAK | 119.9° | 119.7° |
| CAH | CAF | HAF | 120.8° | 119.5° |
| CAF | CAH | HAH | 120.0° | 120.1° |
| CAG | CAJ | CAK | 121.0° | 119.6° |
| CAJ | CAG | HAG | 120.4° | 120.2° |
| CAH | CAK | CAJ | 120.3° | 119.1° |
| CAH | CAK | NAL | 122.5° | 121.1° |
| CAK | CAH | HAH | 120.0° | 120.1° |
| CAI | NAL | CAK | 120.2° | 119.3° |
| NAL | CAI | HAI | 110.1° | 109.5° |
| NAL | CAI | HAIA | 110.2° | 109.5° |
| CAJ | CAK | NAL | 116.7° | 119.8° |
| CD1 | CG2 | CD2 | 111.0° | 109.5° |
| CG2 | CD1 | HD1 | 109.5° | 109.5° |
| CG2 | CD1 | HD1A | 109.5° | 109.4° |
| CG2 | CD1 | HD1B | 109.5° | 109.4° |
| CD1 | CG2 | HG2 | 107.1° | 109.5° |
| CG2 | CD2 | HD2 | 108.5° | 109.4° |
| CG2 | CD2 | HD2A | 108.6° | 109.5° |
| CD2 | CG2 | HG2 | 107.1° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
| HH | CH | HHA | 109.5° | 109.6° |
| HNA | CN | HNB | 109.5° | 109.5° |
| HNA | CN | HNC | 109.5° | 109.5° |
| HNB | CN | HNC | 109.5° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAI | CAI | HAIA | 109.5° | 109.5° |
| HD1 | CD1 | HD1A | 109.4° | 109.4° |
| HD1 | CD1 | HD1B | 109.5° | 109.5° |
| HD1A | CD1 | HD1B | 109.4° | 109.5° |
| HD2 | CD2 | HD2A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 179.3° | 179.7° |
| O | C | CA | N | 5.8° | 0.0° |
| O | C | CA | CB | 125.2° | 120.0° |
| O | C | CA | HA | 120.6° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | N | CB | 129.6° | 120.0° |
| C | CA | N | HA | 114.3° | 120.0° |
| C | CA | N | CN | 70.8° | 85.0° |
| C | CA | CB | HA | 114.2° | 120.0° |
| C | CA | CB | OG1 | 54.6° | 55.0° |
| C | CA | CB | CG2 | 179.6° | 175.0° |
| C | CA | N | H | 167.9° | 39.0° |
| C | CA | CB | HB | 62.7° | 65.0° |
| CA | C | OXT | HXT | 179.3° | 179.7° |
| CA | N | CN | H | 121.4° | 123.9° |
| N | CA | CB | HA | 116.5° | 120.0° |
| N | CA | CB | OG1 | 74.7° | 65.0° |
| N | CA | CB | CG2 | 50.3° | 55.0° |
| N | CA | C | OXT | 173.6° | 179.7° |
| N | CA | CB | HB | 168.1° | 175.0° |
| CA | N | CN | HNA | 180.0° | 180.0° |
| CA | N | CN | HNB | 60.0° | 60.0° |
| CA | N | CN | HNC | 60.0° | 60.0° |
| CN | N | CA | CB | 58.8° | 155.0° |
| CN | N | CA | HA | 174.9° | 35.0° |
| N | CN | HNA | HNB | 120.0° | 120.0° |
| N | CN | HNA | HNC | 120.0° | 120.0° |
| N | CN | HNB | HNC | 120.0° | 120.0° |
| CA | CB | OG1 | CG2 | 125.6° | 120.0° |
| CA | CB | OG1 | HB | 116.3° | 120.0° |
| CA | CB | CG2 | HB | 118.0° | 120.0° |
| CA | CB | CG2 | CD1 | 55.0° | 60.0° |
| CA | CB | CG2 | CD2 | 179.1° | 180.0° |
| CB | CA | C | OXT | 55.5° | 59.7° |
| CB | CA | N | H | 62.5° | 81.0° |
| CA | CB | OG1 | HOG1 | 180.0° | 60.0° |
| CA | CB | CG2 | HG2 | 62.0° | 60.0° |
| OG1 | CB | CG2 | HB | 119.2° | 120.0° |
| OG1 | CB | CG2 | CD1 | 177.8° | 180.0° |
| OG1 | CB | CG2 | CD2 | 56.3° | 60.0° |
| OG1 | CB | CA | HA | 168.8° | 175.0° |
| OG1 | CB | CG2 | HG2 | 60.8° | 60.0° |
| CB | CG2 | CD2 | CE | 67.6° | 175.0° |
| CB | CG2 | CD1 | CD2 | 126.6° | 120.0° |
| CB | CG2 | CD1 | HG2 | 116.8° | 120.0° |
| CB | CG2 | CD2 | HG2 | 116.9° | 120.0° |
| CG2 | CB | CA | HA | 66.2° | 65.0° |
| CB | CG2 | CD1 | HD1 | 180.0° | 60.0° |
| CB | CG2 | CD1 | HD1A | 60.0° | 60.0° |
| CB | CG2 | CD1 | HD1B | 60.0° | 180.0° |
| CB | CG2 | CD2 | HD2 | 53.0° | 65.0° |
| CB | CG2 | CD2 | HD2A | 171.8° | 55.0° |
| CG2 | CB | OG1 | HOG1 | 54.4° | 60.0° |
| CZ | CE | CD2 | HE | 180.0° | 180.0° |
| CE | CZ | CH | HZ | 180.0° | 180.0° |
| CE | CZ | CH | CAA | 159.3° | 125.0° |
| CZ | CE | CD2 | CG2 | 128.2° | 125.0° |
| CE | CZ | CH | HH | 38.1° | 115.0° |
| CE | CZ | CH | HHA | 79.6° | 5.0° |
| CZ | CE | CD2 | HD2 | 7.6° | 115.0° |
| CZ | CE | CD2 | HD2A | 111.2° | 4.9° |
| CD2 | CE | CZ | CH | 168.1° | 180.0° |
| CE | CD2 | CG2 | CD1 | 58.9° | 65.0° |
| CE | CD2 | CG2 | HD2 | 120.6° | 119.9° |
| CE | CD2 | CG2 | HD2A | 120.6° | 120.0° |
| CD2 | CE | CZ | HZ | 11.9° | 0.0° |
| CE | CD2 | HD2 | HD2A | 118.3° | 120.0° |
| CE | CD2 | CG2 | HG2 | 175.5° | 55.0° |
| CZ | CH | CAA | HH | 121.2° | 120.0° |
| CZ | CH | CAA | HHA | 121.2° | 119.9° |
| CZ | CH | CAA | CAI | 163.7° | 180.0° |
| CH | CZ | CE | HE | 11.9° | 0.0° |
| CZ | CH | HH | HHA | 116.3° | 120.0° |
| CZ | CH | CAA | HAA | 75.6° | 60.0° |
| CZ | CH | CAA | HAAA | 43.1° | 60.1° |
| CH | CAA | CAI | HAA | 120.6° | 120.1° |
| CH | CAA | CAI | HAAA | 120.6° | 119.9° |
| CH | CAA | CAI | NAL | 168.2° | 180.0° |
| CAA | CH | HH | HHA | 116.4° | 120.0° |
| CAA | CH | CZ | HZ | 20.8° | 55.0° |
| CH | CAA | HAA | HAAA | 118.0° | 120.0° |
| CH | CAA | CAI | HAI | 48.6° | 60.0° |
| CH | CAA | CAI | HAIA | 72.2° | 60.0° |
| CAA | CAI | NAL | CAD | 95.3° | 95.0° |
| CAA | CAI | NAL | HAI | 119.6° | 120.0° |
| CAA | CAI | NAL | HAIA | 119.6° | 120.0° |
| CAA | CAI | NAL | CAK | 84.5° | 85.0° |
| CAI | CAA | CH | HH | 42.5° | 60.0° |
| CAI | CAA | CH | HHA | 75.1° | 60.1° |
| CAI | CAA | HAA | HAAA | 118.0° | 120.0° |
| CAA | CAI | HAI | HAIA | 121.3° | 120.0° |
| CAC | CAB | CAD | HAB | 180.0° | 179.8° |
| CAB | CAC | CAJ | HAC | 180.0° | 180.0° |
| CAC | CAB | CAD | NAL | 2.9° | 0.0° |
| CAB | CAC | CAJ | CAG | 178.9° | 180.0° |
| CAB | CAC | CAJ | CAK | 0.6° | 0.0° |
| CAC | CAB | CAD | HAD | 177.0° | 180.0° |
| CAD | CAB | CAC | CAJ | 2.4° | 0.0° |
| CAB | CAD | NAL | HAD | 180.0° | 180.0° |
| CAB | CAD | NAL | CAI | 179.7° | 180.0° |
| CAB | CAD | NAL | CAK | 0.5° | 0.0° |
| CAD | CAB | CAC | HAC | 177.6° | 180.0° |
| CAC | CAJ | CAG | CAE | 177.3° | 180.0° |
| CAC | CAJ | CAG | CAK | 179.5° | 180.0° |
| CAC | CAJ | CAK | CAH | 175.1° | 180.0° |
| CAC | CAJ | CAK | NAL | 2.9° | 0.1° |
| CAJ | CAC | CAB | HAB | 177.6° | 179.8° |
| CAC | CAJ | CAG | HAG | 2.6° | 0.0° |
| CAD | NAL | CAK | CAH | 174.4° | 180.0° |
| CAD | NAL | CAI | CAK | 179.8° | 180.0° |
| CAD | NAL | CAK | CAJ | 2.4° | 0.1° |
| NAL | CAD | CAB | HAB | 177.1° | 179.8° |
| CAD | NAL | CAI | HAI | 24.2° | 145.0° |
| CAD | NAL | CAI | HAIA | 145.1° | 25.0° |
| CAF | CAE | CAG | HAE | 180.0° | 180.0° |
| CAE | CAF | CAH | HAF | 180.0° | 180.0° |
| CAF | CAE | CAG | CAJ | 2.8° | 0.0° |
| CAE | CAF | CAH | CAK | 7.5° | 0.0° |
| CAF | CAE | CAG | HAG | 177.2° | 180.0° |
| CAE | CAF | CAH | HAH | 172.4° | 180.0° |
| CAG | CAE | CAF | CAH | 5.5° | 0.0° |
| CAE | CAG | CAJ | HAG | 180.0° | 180.0° |
| CAE | CAG | CAJ | CAK | 2.2° | 0.0° |
| CAG | CAE | CAF | HAF | 174.6° | 180.0° |
| CAF | CAH | CAK | HAH | 180.0° | 179.9° |
| CAF | CAH | CAK | CAJ | 7.0° | 0.0° |
| CAF | CAH | CAK | NAL | 178.8° | 180.0° |
| CAH | CAF | CAE | HAE | 174.5° | 180.0° |
| CAG | CAJ | CAK | CAH | 4.4° | 0.0° |
| CAG | CAJ | CAK | NAL | 176.5° | 180.0° |
| CAG | CAJ | CAC | HAC | 1.1° | 0.0° |
| CAJ | CAG | CAE | HAE | 177.2° | 180.0° |
| CAH | CAK | NAL | CAI | 5.4° | 0.0° |
| CAH | CAK | CAJ | NAL | 172.2° | 179.9° |
| CAK | CAH | CAF | HAF | 172.5° | 179.9° |
| CAI | NAL | CAK | CAJ | 177.4° | 179.9° |
| NAL | CAI | CAA | HAA | 71.2° | 60.0° |
| NAL | CAI | CAA | HAAA | 47.5° | 60.0° |
| CAI | NAL | CAD | HAD | 0.3° | 0.0° |
| NAL | CAI | HAI | HAIA | 121.3° | 120.1° |
| CAK | CAJ | CAC | HAC | 179.4° | 180.0° |
| CAK | CAJ | CAG | HAG | 177.8° | 180.0° |
| CAJ | CAK | CAH | HAH | 172.9° | 180.0° |
| CAK | NAL | CAD | HAD | 179.5° | 180.0° |
| NAL | CAK | CAH | HAH | 1.2° | 0.1° |
| CAK | NAL | CAI | HAI | 156.0° | 35.0° |
| CAK | NAL | CAI | HAIA | 35.1° | 155.0° |
| CD1 | CG2 | CD2 | HG2 | 116.6° | 120.0° |
| CD1 | CG2 | CB | HB | 63.0° | 60.0° |
| CG2 | CD1 | HD1 | HD1A | 120.0° | 119.9° |
| CG2 | CD1 | HD1 | HD1B | 120.0° | 120.0° |
| CG2 | CD1 | HD1A | HD1B | 120.0° | 120.0° |
| CD1 | CG2 | CD2 | HD2 | 179.5° | 55.0° |
| CD1 | CG2 | CD2 | HD2A | 61.7° | 175.0° |
| CD2 | CG2 | CB | HB | 62.9° | 60.0° |
| CG2 | CD2 | CE | HE | 51.8° | 55.0° |
| CD2 | CG2 | CD1 | HD1 | 53.4° | 60.0° |
| CD2 | CG2 | CD1 | HD1A | 66.6° | 180.0° |
| CD2 | CG2 | CD1 | HD1B | 173.4° | 60.0° |
| CG2 | CD2 | HD2 | HD2A | 118.3° | 120.1° |
| OXT | C | CA | HA | 58.7° | 60.3° |
| H | N | CA | HA | 53.5° | 159.0° |
| H | N | CN | HNA | 58.6° | 56.1° |
| H | N | CN | HNB | 178.6° | 176.0° |
| H | N | CN | HNC | 61.4° | 63.9° |
| HA | CA | CB | HB | 51.6° | 55.0° |
| HB | CB | OG1 | HOG1 | 63.7° | 180.0° |
| HB | CB | CG2 | HG2 | 180.0° | 180.0° |
| HE | CE | CZ | HZ | 168.1° | 180.0° |
| HE | CE | CD2 | HD2 | 172.4° | 65.0° |
| HE | CE | CD2 | HD2A | 68.8° | 175.1° |
| HH | CH | CZ | HZ | 141.9° | 65.0° |
| HH | CH | CAA | HAA | 163.2° | 180.0° |
| HH | CH | CAA | HAAA | 78.1° | 59.9° |
| HHA | CH | CZ | HZ | 100.4° | 174.9° |
| HHA | CH | CAA | HAA | 45.5° | 59.9° |
| HHA | CH | CAA | HAAA | 164.2° | 180.0° |
| HNA | CN | HNB | HNC | 120.0° | 120.0° |
| HAA | CAA | CAI | HAI | 169.3° | 180.0° |
| HAA | CAA | CAI | HAIA | 48.4° | 60.0° |
| HAAA | CAA | CAI | HAI | 72.0° | 59.9° |
| HAAA | CAA | CAI | HAIA | 167.1° | 179.9° |
| HAB | CAB | CAC | HAC | 2.4° | 0.3° |
| HAB | CAB | CAD | HAD | 3.0° | 0.3° |
| HAE | CAE | CAF | HAF | 5.4° | 0.0° |
| HAE | CAE | CAG | HAG | 2.8° | 0.0° |
| HAF | CAF | CAH | HAH | 7.5° | 0.0° |
| HD1 | CD1 | HD1A | HD1B | 119.9° | 120.1° |
| HD1 | CD1 | CG2 | HG2 | 63.2° | 180.0° |
| HD1A | CD1 | CG2 | HG2 | 176.8° | 60.0° |
| HD1B | CD1 | CG2 | HG2 | 56.8° | 60.0° |
| HD2 | CD2 | CG2 | HG2 | 63.9° | 175.0° |
| HD2A | CD2 | CG2 | HG2 | 54.9° | 65.0° |
