XXL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.24Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| C | OAK | sing | 1.34Å | 1.38Å | |
| N | CA | sing | 1.46Å | 1.49Å | |
| N | CAN | sing | 1.35Å | 1.39Å | |
| N | CAP | sing | 1.40Å | 1.43Å | |
| CAA | CAH | sing | 1.53Å | 1.53Å | |
| OAC | CAN | doub | 1.21Å | 1.23Å | |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAO | doub | 1.38Å | 1.41Å | Aromatic |
| CAG | CAP | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | OAK | sing | 1.45Å | 1.46Å | |
| CAI | OAL | sing | 1.43Å | 1.44Å | |
| CAI | CAN | sing | 1.51Å | 1.39Å | |
| OAL | CAO | sing | 1.36Å | 1.37Å | |
| CAO | CAP | sing | 1.39Å | 1.41Å | Aromatic |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAA | HAAC | sing | 1.09Å | 1.10Å | |
| 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 | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 117.9° | 120.0° |
| O | C | OAK | 122.7° | 120.0° |
| CA | C | OAK | 119.4° | 120.0° |
| C | CA | N | 108.9° | 109.5° |
| C | CA | HA | 109.6° | 109.4° |
| C | CA | HAA | 109.6° | 109.5° |
| C | OAK | CAH | 114.3° | 117.0° |
| CA | N | CAN | 118.2° | 120.5° |
| CA | N | CAP | 123.9° | 120.5° |
| N | CA | HA | 109.6° | 109.4° |
| N | CA | HAA | 109.6° | 109.5° |
| CAN | N | CAP | 117.8° | 119.0° |
| N | CAN | OAC | 120.2° | 120.1° |
| N | CAN | CAI | 116.7° | 119.7° |
| N | CAP | CAG | 123.1° | 120.8° |
| N | CAP | CAO | 117.4° | 119.3° |
| CAA | CAH | OAK | 110.6° | 109.5° |
| CAH | CAA | HAAA | 109.5° | 109.5° |
| CAH | CAA | HAAB | 109.5° | 109.5° |
| CAH | CAA | HAAC | 109.5° | 109.4° |
| CAA | CAH | HAH | 109.2° | 109.4° |
| CAA | CAH | HAHA | 109.2° | 109.5° |
| OAC | CAN | CAI | 123.1° | 120.2° |
| CAE | CAD | CAF | 120.3° | 120.2° |
| CAD | CAE | CAG | 120.3° | 120.2° |
| CAE | CAD | HAD | 119.8° | 119.8° |
| CAD | CAE | HAE | 119.8° | 119.9° |
| CAD | CAF | CAO | 120.1° | 120.0° |
| CAF | CAD | HAD | 119.9° | 119.9° |
| CAD | CAF | HAF | 119.9° | 120.0° |
| CAE | CAG | CAP | 119.9° | 119.8° |
| CAG | CAE | HAE | 119.8° | 119.9° |
| CAE | CAG | HAG | 120.0° | 120.1° |
| CAF | CAO | OAL | 120.5° | 120.7° |
| CAF | CAO | CAP | 119.8° | 119.8° |
| CAO | CAF | HAF | 119.9° | 120.0° |
| CAG | CAP | CAO | 119.5° | 120.0° |
| CAP | CAG | HAG | 120.1° | 120.0° |
| OAK | CAH | HAH | 109.2° | 109.5° |
| OAK | CAH | HAHA | 109.2° | 109.5° |
| OAL | CAI | CAN | 115.2° | 109.7° |
| CAI | OAL | CAO | 109.4° | 116.9° |
| OAL | CAI | HAI | 108.0° | 109.5° |
| OAL | CAI | HAIA | 108.0° | 109.4° |
| CAN | CAI | HAI | 108.0° | 109.6° |
| CAN | CAI | HAIA | 108.0° | 109.3° |
| OAL | CAO | CAP | 119.8° | 119.5° |
| HA | CA | HAA | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAC | 109.5° | 109.5° |
| HAAB | CAA | HAAC | 109.5° | 109.5° |
| HAH | CAH | HAHA | 109.5° | 109.5° |
| HAI | CAI | HAIA | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OAK | 178.7° | 179.8° |
| O | C | CA | N | 122.4° | 0.0° |
| O | C | OAK | CAH | 51.2° | 0.0° |
| O | C | CA | HA | 117.7° | 120.0° |
| O | C | CA | HAA | 2.5° | 120.0° |
| C | CA | N | HA | 119.9° | 120.0° |
| C | CA | N | HAA | 119.9° | 120.0° |
| C | CA | N | CAN | 132.4° | 89.9° |
| C | CA | N | CAP | 45.6° | 90.3° |
| CA | C | OAK | CAH | 127.5° | 179.7° |
| C | CA | HA | HAA | 120.3° | 120.0° |
| OAK | C | CA | N | 56.3° | 179.7° |
| C | OAK | CAH | CAA | 145.3° | 180.0° |
| OAK | C | CA | HA | 63.6° | 59.8° |
| OAK | C | CA | HAA | 176.2° | 60.2° |
| C | OAK | CAH | HAH | 25.2° | 60.1° |
| C | OAK | CAH | HAHA | 94.5° | 60.0° |
| CA | N | CAN | CAP | 178.1° | 179.8° |
| CA | N | CAN | OAC | 0.6° | 1.8° |
| CA | N | CAP | CAG | 22.5° | 15.4° |
| CA | N | CAN | CAI | 177.9° | 178.3° |
| CA | N | CAP | CAO | 157.5° | 164.5° |
| N | CA | HA | HAA | 120.2° | 120.0° |
| N | CAN | OAC | CAI | 177.1° | 179.9° |
| CAN | N | CAP | CAG | 159.5° | 164.8° |
| N | CAN | CAI | OAL | 38.9° | 31.2° |
| CAN | N | CAP | CAO | 20.4° | 15.2° |
| CAN | N | CA | HA | 12.4° | 30.0° |
| CAN | N | CA | HAA | 107.7° | 150.0° |
| N | CAN | CAI | HAI | 82.0° | 151.5° |
| N | CAN | CAI | HAIA | 159.7° | 88.6° |
| CAP | N | CAN | OAC | 177.4° | 178.0° |
| N | CAP | CAG | CAE | 179.8° | 180.0° |
| N | CAP | CAO | CAF | 179.9° | 179.8° |
| N | CAP | CAG | CAO | 179.9° | 179.9° |
| CAP | N | CAN | CAI | 0.2° | 1.9° |
| N | CAP | CAO | OAL | 0.7° | 0.1° |
| CAP | N | CA | HA | 165.5° | 149.8° |
| CAP | N | CA | HAA | 74.4° | 29.8° |
| N | CAP | CAG | HAG | 0.2° | 0.1° |
| CAA | CAH | OAK | HAH | 120.2° | 119.9° |
| CAA | CAH | OAK | HAHA | 120.2° | 120.0° |
| CAH | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAH | CAA | HAAA | HAAC | 120.0° | 120.0° |
| CAH | CAA | HAAB | HAAC | 120.0° | 119.9° |
| CAA | CAH | HAH | HAHA | 119.5° | 120.0° |
| OAC | CAN | CAI | OAL | 138.3° | 148.7° |
| OAC | CAN | CAI | HAI | 100.9° | 28.4° |
| OAC | CAN | CAI | HAIA | 17.5° | 91.5° |
| CAE | CAD | CAF | HAD | 180.0° | 179.7° |
| CAD | CAE | CAG | HAE | 180.0° | 179.7° |
| CAE | CAD | CAF | CAO | 0.0° | 0.5° |
| CAD | CAE | CAG | CAP | 0.3° | 0.1° |
| CAE | CAD | CAF | HAF | 180.0° | 180.0° |
| CAD | CAE | CAG | HAG | 179.7° | 180.0° |
| CAF | CAD | CAE | CAG | 0.2° | 0.3° |
| CAD | CAF | CAO | HAF | 180.0° | 179.5° |
| CAD | CAF | CAO | OAL | 179.4° | 179.8° |
| CAD | CAF | CAO | CAP | 0.0° | 0.5° |
| CAF | CAD | CAE | HAE | 179.8° | 180.0° |
| CAE | CAG | CAP | HAG | 180.0° | 179.9° |
| CAE | CAG | CAP | CAO | 0.3° | 0.0° |
| CAG | CAE | CAD | HAD | 179.8° | 180.0° |
| CAF | CAO | CAP | CAG | 0.1° | 0.3° |
| CAF | CAO | OAL | CAI | 143.8° | 147.2° |
| CAF | CAO | OAL | CAP | 179.4° | 179.7° |
| CAO | CAF | CAD | HAD | 180.0° | 179.7° |
| CAG | CAP | CAO | OAL | 179.3° | 179.9° |
| CAP | CAG | CAE | HAE | 179.7° | 179.8° |
| OAK | CAH | CAA | HAAA | 180.0° | 60.0° |
| OAK | CAH | CAA | HAAB | 60.0° | 60.0° |
| OAK | CAH | CAA | HAAC | 60.0° | 180.0° |
| OAK | CAH | HAH | HAHA | 119.5° | 120.1° |
| OAL | CAI | CAN | HAI | 120.9° | 120.2° |
| OAL | CAI | CAN | HAIA | 120.8° | 119.9° |
| CAI | OAL | CAO | CAP | 35.6° | 32.5° |
| OAL | CAI | HAI | HAIA | 117.4° | 119.9° |
| CAN | CAI | OAL | CAO | 56.4° | 46.1° |
| CAN | CAI | HAI | HAIA | 117.4° | 119.8° |
| OAL | CAO | CAF | HAF | 0.6° | 0.3° |
| CAO | OAL | CAI | HAI | 64.4° | 166.4° |
| CAO | OAL | CAI | HAIA | 177.3° | 73.7° |
| CAP | CAO | CAF | HAF | 180.0° | 180.0° |
| CAO | CAP | CAG | HAG | 179.7° | 179.9° |
| HAAA | CAA | HAAB | HAAC | 120.0° | 120.0° |
| HAAA | CAA | CAH | HAH | 59.8° | 60.0° |
| HAAA | CAA | CAH | HAHA | 59.8° | 180.0° |
| HAAB | CAA | CAH | HAH | 60.2° | 180.0° |
| HAAB | CAA | CAH | HAHA | 179.8° | 60.0° |
| HAAC | CAA | CAH | HAH | 179.8° | 60.0° |
| HAAC | CAA | CAH | HAHA | 60.2° | 59.9° |
| HAD | CAD | CAE | HAE | 0.2° | 0.3° |
| HAD | CAD | CAF | HAF | 0.0° | 0.2° |
| HAE | CAE | CAG | HAG | 0.3° | 0.4° |
