UXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CB | CG | sing | 1.51Å | 1.51Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
| CE1 | CZ | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C9 | doub | 1.21Å | 1.23Å | |
| CE2 | CZ | sing | 1.38Å | 1.39Å | Aromatic |
| CZ | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | N2 | sing | 1.35Å | 1.33Å | |
| C8 | N2 | sing | 1.46Å | 1.46Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CB | H1 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C10 | CL1 | sing | 1.80Å | 1.77Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 120.7° | 120.0° |
| O | C | OXT | 126.2° | 120.0° |
| N | CA | C | 111.1° | 109.5° |
| N | CA | CB | 109.5° | 109.5° |
| N | CA | HA | 109.2° | 109.5° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.5° | 111.0° |
| C | CA | CB | 110.5° | 109.5° |
| C | CA | HA | 108.3° | 109.5° |
| CA | C | OXT | 113.0° | 120.0° |
| CA | CB | CG | 113.0° | 109.5° |
| CB | CA | HA | 108.2° | 109.4° |
| CA | CB | HB3 | 108.6° | 109.4° |
| CA | CB | H1 | 108.6° | 109.5° |
| CB | CG | CD1 | 121.3° | 120.0° |
| CB | CG | CD2 | 121.0° | 120.0° |
| CG | CB | HB3 | 108.6° | 109.5° |
| CG | CB | H1 | 108.6° | 109.5° |
| CD1 | CG | CD2 | 117.8° | 120.0° |
| CG | CD1 | CE1 | 121.3° | 120.0° |
| CG | CD1 | HD1 | 119.4° | 120.0° |
| CG | CD2 | CE2 | 121.2° | 120.0° |
| CG | CD2 | HD2 | 119.4° | 120.0° |
| CD1 | CE1 | CZ | 120.7° | 120.0° |
| CE1 | CD1 | HD1 | 119.4° | 120.0° |
| CD1 | CE1 | HE1 | 119.6° | 119.9° |
| CD2 | CE2 | CZ | 120.9° | 120.0° |
| CD2 | CE2 | HE2 | 119.5° | 120.0° |
| CE2 | CD2 | HD2 | 119.4° | 120.0° |
| CE1 | CZ | CE2 | 118.1° | 120.0° |
| CE1 | CZ | C8 | 121.1° | 120.0° |
| CZ | CE1 | HE1 | 119.6° | 120.0° |
| O1 | C9 | C10 | 117.3° | 120.0° |
| O1 | C9 | N2 | 123.0° | 120.0° |
| CE2 | CZ | C8 | 120.8° | 120.0° |
| CZ | CE2 | HE2 | 119.5° | 120.0° |
| CZ | C8 | N2 | 114.0° | 109.5° |
| CZ | C8 | H5 | 108.3° | 109.5° |
| CZ | C8 | H6 | 108.3° | 109.5° |
| C10 | C9 | N2 | 119.6° | 120.0° |
| C9 | C10 | CL1 | 118.9° | 109.5° |
| C9 | C10 | H3 | 107.1° | 109.5° |
| C9 | C10 | H4 | 107.1° | 109.5° |
| C9 | N2 | C8 | 122.6° | 120.0° |
| C9 | N2 | H7 | 118.7° | 120.0° |
| N2 | C8 | H5 | 108.3° | 109.5° |
| N2 | C8 | H6 | 108.3° | 109.5° |
| C8 | N2 | H7 | 118.7° | 120.0° |
| HB3 | CB | H1 | 109.5° | 109.5° |
| H2 | N | H | 109.5° | 111.1° |
| CL1 | C10 | H3 | 107.1° | 109.5° |
| CL1 | C10 | H4 | 107.1° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | N | 56.3° | 20.0° |
| O | C | CA | OXT | 178.9° | 180.0° |
| O | C | CA | CB | 65.5° | 100.0° |
| O | C | CA | HA | 176.2° | 140.1° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| N | CA | C | CB | 121.8° | 120.0° |
| N | CA | C | HA | 119.9° | 120.1° |
| N | CA | CB | HA | 118.9° | 120.0° |
| N | CA | CB | CG | 172.3° | 64.9° |
| N | CA | CB | HB3 | 51.8° | 55.0° |
| N | CA | CB | H1 | 67.2° | 175.0° |
| CA | N | H2 | H | 120.0° | 123.9° |
| N | CA | C | OXT | 122.7° | 160.0° |
| C | CA | CB | HA | 118.4° | 119.9° |
| C | CA | CB | CG | 65.0° | 175.0° |
| C | CA | CB | HB3 | 174.5° | 65.0° |
| C | CA | CB | H1 | 55.5° | 55.0° |
| C | CA | N | H2 | 180.0° | 60.0° |
| C | CA | N | H | 60.0° | 176.1° |
| CA | C | OXT | HXT | 178.9° | 180.0° |
| CA | CB | CG | HB3 | 120.5° | 119.9° |
| CA | CB | CG | H1 | 120.5° | 120.0° |
| CA | CB | CG | CD1 | 78.5° | 89.9° |
| CA | CB | CG | CD2 | 101.1° | 90.3° |
| CA | CB | HB3 | H1 | 118.4° | 120.0° |
| CB | CA | N | H2 | 57.7° | 60.1° |
| CB | CA | N | H | 177.7° | 63.9° |
| CB | CA | C | OXT | 115.6° | 79.9° |
| CB | CG | CD1 | CD2 | 179.7° | 179.7° |
| CB | CG | CD1 | CE1 | 179.3° | 180.0° |
| CB | CG | CD2 | CE2 | 179.4° | 180.0° |
| CG | CB | CA | HA | 53.4° | 55.1° |
| CG | CB | HB3 | H1 | 118.4° | 120.1° |
| CB | CG | CD1 | HD1 | 0.7° | 0.0° |
| CB | CG | CD2 | HD2 | 0.6° | 0.0° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.2° | 0.3° |
| CG | CD1 | CE1 | CZ | 0.0° | 0.0° |
| CD1 | CG | CB | HB3 | 161.0° | 30.0° |
| CD1 | CG | CB | H1 | 42.0° | 150.0° |
| CG | CD1 | CE1 | HE1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | HD2 | 179.8° | 179.7° |
| CD2 | CG | CD1 | CE1 | 0.3° | 0.2° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | CZ | 0.3° | 0.1° |
| CD2 | CG | CB | HB3 | 19.4° | 149.7° |
| CD2 | CG | CB | H1 | 138.4° | 29.7° |
| CD2 | CG | CD1 | HD1 | 179.7° | 179.7° |
| CG | CD2 | CE2 | HE2 | 179.7° | 179.7° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.5° | 0.2° |
| CD1 | CE1 | CZ | C8 | 179.5° | 179.9° |
| CD2 | CE2 | CZ | CE1 | 0.6° | 0.1° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.8° |
| CD2 | CE2 | CZ | C8 | 179.6° | 180.0° |
| CE1 | CZ | CE2 | C8 | 179.0° | 179.9° |
| CE1 | CZ | C8 | N2 | 126.0° | 90.0° |
| CZ | CE1 | CD1 | HD1 | 180.0° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 179.4° | 180.0° |
| CE1 | CZ | C8 | H5 | 113.3° | 150.0° |
| CE1 | CZ | C8 | H6 | 5.3° | 30.0° |
| O1 | C9 | C10 | N2 | 179.7° | 180.0° |
| O1 | C9 | N2 | C8 | 0.9° | 0.0° |
| O1 | C9 | C10 | CL1 | 18.1° | 0.0° |
| O1 | C9 | C10 | H3 | 139.4° | 120.0° |
| O1 | C9 | C10 | H4 | 103.3° | 120.0° |
| O1 | C9 | N2 | H7 | 179.1° | 180.0° |
| CE2 | CZ | C8 | N2 | 55.0° | 89.8° |
| CE2 | CZ | CE1 | HE1 | 179.5° | 179.8° |
| CZ | CE2 | CD2 | HD2 | 179.8° | 179.9° |
| CE2 | CZ | C8 | H5 | 65.7° | 30.1° |
| CE2 | CZ | C8 | H6 | 175.7° | 150.1° |
| CZ | C8 | N2 | C9 | 82.8° | 180.0° |
| CZ | C8 | N2 | H5 | 120.7° | 120.0° |
| CZ | C8 | N2 | H6 | 120.7° | 120.1° |
| C8 | CZ | CE1 | HE1 | 0.5° | 0.0° |
| C8 | CZ | CE2 | HE2 | 0.4° | 0.2° |
| CZ | C8 | H5 | H6 | 117.9° | 120.0° |
| CZ | C8 | N2 | H7 | 97.3° | 0.0° |
| C10 | C9 | N2 | C8 | 178.8° | 180.0° |
| C9 | C10 | CL1 | H3 | 121.3° | 120.0° |
| C9 | C10 | CL1 | H4 | 121.4° | 120.0° |
| C9 | C10 | H3 | H4 | 115.8° | 120.0° |
| C10 | C9 | N2 | H7 | 1.2° | 0.1° |
| C9 | N2 | C8 | H7 | 180.0° | 179.9° |
| N2 | C9 | C10 | CL1 | 162.2° | 180.0° |
| N2 | C9 | C10 | H3 | 40.9° | 60.0° |
| N2 | C9 | C10 | H4 | 76.4° | 60.0° |
| C9 | N2 | C8 | H5 | 156.6° | 60.0° |
| C9 | N2 | C8 | H6 | 37.9° | 60.0° |
| N2 | C8 | H5 | H6 | 117.9° | 120.0° |
| HA | CA | CB | HB3 | 67.1° | 175.0° |
| HA | CA | CB | H1 | 173.9° | 65.0° |
| HA | CA | N | H2 | 60.7° | 180.0° |
| HA | CA | N | H | 59.4° | 56.0° |
| HA | CA | C | OXT | 2.8° | 40.0° |
| HD1 | CD1 | CE1 | HE1 | 0.1° | 0.1° |
| HE2 | CE2 | CD2 | HD2 | 0.3° | 0.2° |
| CL1 | C10 | H3 | H4 | 115.7° | 120.0° |
| H5 | C8 | N2 | H7 | 23.4° | 119.9° |
| H6 | C8 | N2 | H7 | 142.1° | 120.1° |
