XA6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NT | CH | sing | 1.35Å | 1.34Å | |
| OT | CH | doub | 1.22Å | 1.23Å | |
| CH | CZ1 | sing | 1.48Å | 1.50Å | |
| CZ1 | CE2 | doub | 1.40Å | 1.41Å | Aromatic |
| CZ1 | CE1 | sing | 1.40Å | 1.41Å | Aromatic |
| CE2 | CD2 | sing | 1.38Å | 1.41Å | Aromatic |
| CE1 | CD1 | doub | 1.38Å | 1.40Å | Aromatic |
| CD2 | CG | doub | 1.38Å | 1.43Å | Aromatic |
| CD1 | CG | sing | 1.38Å | 1.41Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.50Å | |
| CB | CA | sing | 1.53Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| O | C | doub | 1.21Å | 1.26Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CD1 | H7 | sing | 1.08Å | 1.08Å | |
| CE1 | H8 | sing | 1.08Å | 1.08Å | |
| CD2 | H9 | sing | 1.08Å | 1.08Å | |
| CE2 | H10 | sing | 1.08Å | 1.08Å | |
| NT | H11 | sing | 0.97Å | 1.00Å | |
| NT | H12 | sing | 0.97Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NT | CH | OT | 122.6° | 120.0° |
| NT | CH | CZ1 | 118.6° | 120.0° |
| CH | NT | H11 | 120.0° | 120.0° |
| CH | NT | H12 | 120.0° | 120.0° |
| OT | CH | CZ1 | 118.7° | 120.0° |
| CH | CZ1 | CE2 | 118.5° | 120.2° |
| CH | CZ1 | CE1 | 119.4° | 120.1° |
| CE2 | CZ1 | CE1 | 122.2° | 119.7° |
| CZ1 | CE2 | CD2 | 118.1° | 119.9° |
| CZ1 | CE2 | H10 | 120.9° | 120.0° |
| CZ1 | CE1 | CD1 | 119.8° | 119.8° |
| CZ1 | CE1 | H8 | 120.1° | 120.1° |
| CE2 | CD2 | CG | 119.5° | 120.1° |
| CE2 | CD2 | H9 | 120.2° | 119.9° |
| CD2 | CE2 | H10 | 121.0° | 120.1° |
| CE1 | CD1 | CG | 118.5° | 120.2° |
| CE1 | CD1 | H7 | 120.8° | 119.9° |
| CD1 | CE1 | H8 | 120.1° | 120.1° |
| CD2 | CG | CD1 | 121.8° | 120.2° |
| CD2 | CG | CB | 120.4° | 119.8° |
| CG | CD2 | H9 | 120.3° | 119.9° |
| CD1 | CG | CB | 117.7° | 119.9° |
| CG | CD1 | H7 | 120.7° | 119.9° |
| CG | CB | CA | 108.9° | 109.5° |
| CG | CB | H5 | 109.6° | 109.4° |
| CG | CB | H6 | 109.6° | 109.5° |
| CB | CA | N | 110.3° | 109.5° |
| CB | CA | C | 105.1° | 109.5° |
| CB | CA | HA | 109.0° | 109.5° |
| CA | CB | H5 | 109.6° | 109.5° |
| CA | CB | H6 | 109.6° | 109.5° |
| N | CA | C | 113.3° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| N | CA | HA | 109.9° | 109.5° |
| CA | C | O | 119.2° | 120.0° |
| C | CA | HA | 109.2° | 109.5° |
| CA | C | OXT | 117.2° | 120.0° |
| O | C | OXT | 123.6° | 120.0° |
| H | N | H2 | 109.5° | 111.0° |
| H5 | CB | H6 | 109.5° | 109.4° |
| H11 | NT | H12 | 120.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NT | CH | OT | CZ1 | 177.0° | 179.9° |
| NT | CH | CZ1 | CE2 | 152.8° | 180.0° |
| NT | CH | CZ1 | CE1 | 25.7° | 0.3° |
| CH | NT | H11 | H12 | 179.9° | 180.0° |
| OT | CH | CZ1 | CE2 | 24.3° | 0.1° |
| OT | CH | CZ1 | CE1 | 157.2° | 179.7° |
| OT | CH | NT | H11 | 0.0° | 180.0° |
| OT | CH | NT | H12 | 180.0° | 0.1° |
| CH | CZ1 | CE2 | CE1 | 178.5° | 179.7° |
| CH | CZ1 | CE2 | CD2 | 178.1° | 180.0° |
| CH | CZ1 | CE1 | CD1 | 178.2° | 180.0° |
| CH | CZ1 | CE1 | H8 | 1.8° | 0.1° |
| CH | CZ1 | CE2 | H10 | 1.9° | 0.1° |
| CZ1 | CH | NT | H11 | 177.0° | 0.1° |
| CZ1 | CH | NT | H12 | 3.0° | 180.0° |
| CZ1 | CE2 | CD2 | H10 | 180.0° | 179.9° |
| CE2 | CZ1 | CE1 | CD1 | 0.2° | 0.3° |
| CZ1 | CE2 | CD2 | CG | 0.5° | 0.1° |
| CE2 | CZ1 | CE1 | H8 | 179.8° | 179.8° |
| CZ1 | CE2 | CD2 | H9 | 179.5° | 180.0° |
| CE1 | CZ1 | CE2 | CD2 | 0.3° | 0.3° |
| CZ1 | CE1 | CD1 | H8 | 180.0° | 179.9° |
| CZ1 | CE1 | CD1 | CG | 0.8° | 0.0° |
| CZ1 | CE1 | CD1 | H7 | 179.2° | 179.9° |
| CE1 | CZ1 | CE2 | H10 | 179.7° | 179.7° |
| CE2 | CD2 | CG | H9 | 180.0° | 179.9° |
| CE2 | CD2 | CG | CD1 | 1.5° | 0.3° |
| CE2 | CD2 | CG | CB | 178.7° | 180.0° |
| CE1 | CD1 | CG | CD2 | 1.6° | 0.3° |
| CE1 | CD1 | CG | H7 | 180.0° | 179.9° |
| CE1 | CD1 | CG | CB | 178.9° | 180.0° |
| CD2 | CG | CD1 | CB | 177.2° | 179.7° |
| CD2 | CG | CB | CA | 65.7° | 90.3° |
| CD2 | CG | CB | H5 | 54.2° | 149.7° |
| CD2 | CG | CB | H6 | 174.4° | 29.8° |
| CD2 | CG | CD1 | H7 | 178.3° | 179.8° |
| CG | CD2 | CE2 | H10 | 179.5° | 180.0° |
| CD1 | CG | CB | CA | 111.6° | 90.0° |
| CD1 | CG | CB | H5 | 128.5° | 30.0° |
| CD1 | CG | CB | H6 | 8.3° | 149.9° |
| CG | CD1 | CE1 | H8 | 179.3° | 179.9° |
| CD1 | CG | CD2 | H9 | 178.5° | 179.7° |
| CG | CB | CA | H5 | 119.9° | 119.9° |
| CG | CB | CA | H6 | 119.9° | 120.1° |
| CG | CB | CA | N | 59.8° | 65.0° |
| CG | CB | CA | C | 177.9° | 175.1° |
| CG | CB | CA | HA | 61.0° | 55.1° |
| CG | CB | H5 | H6 | 120.3° | 120.0° |
| CB | CG | CD1 | H7 | 1.1° | 0.1° |
| CB | CG | CD2 | H9 | 1.3° | 0.1° |
| CB | CA | N | C | 117.4° | 120.0° |
| CB | CA | N | HA | 120.2° | 120.0° |
| CB | CA | C | HA | 116.8° | 120.0° |
| CB | CA | C | O | 88.2° | 100.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 63.9° |
| CA | CB | H5 | H6 | 120.2° | 120.0° |
| CB | CA | C | OXT | 90.0° | 80.0° |
| N | CA | C | HA | 122.8° | 120.0° |
| N | CA | C | O | 151.4° | 20.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | H5 | 179.7° | 55.0° |
| N | CA | CB | H6 | 60.2° | 175.0° |
| N | CA | C | OXT | 30.4° | 160.0° |
| CA | C | O | OXT | 178.0° | 180.0° |
| C | CA | N | H | 62.6° | 60.0° |
| C | CA | N | H2 | 57.4° | 176.1° |
| C | CA | CB | H5 | 58.0° | 65.0° |
| C | CA | CB | H6 | 62.2° | 55.0° |
| CA | C | OXT | HXT | 178.1° | 180.0° |
| O | C | CA | HA | 28.7° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| H | N | CA | HA | 59.8° | 180.0° |
| H2 | N | CA | HA | 179.8° | 56.1° |
| HA | CA | CB | H5 | 59.0° | 175.0° |
| HA | CA | CB | H6 | 179.1° | 65.0° |
| HA | CA | C | OXT | 153.2° | 40.0° |
| H7 | CD1 | CE1 | H8 | 0.8° | 0.0° |
| H9 | CD2 | CE2 | H10 | 0.5° | 0.1° |
