XQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CG | CD1 | sing | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | C9 | sing | 1.51Å | 1.51Å | |
| CD1 | CE1 | doub | 1.39Å | 1.39Å | Aromatic |
| CD2 | CE2 | sing | 1.39Å | 1.39Å | Aromatic |
| CE1 | CZ | sing | 1.39Å | 1.39Å | Aromatic |
| CE1 | OH1 | sing | 1.36Å | 1.36Å | |
| CE2 | CZ | doub | 1.39Å | 1.39Å | Aromatic |
| CE2 | OH2 | sing | 1.36Å | 1.36Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 1.45Å | |
| C | C9 | sing | 1.51Å | 1.51Å | |
| OXT | CH3 | sing | 1.45Å | 1.43Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| OH1 | HH1 | sing | 0.97Å | 0.95Å | |
| OH2 | HH2 | sing | 0.97Å | 0.95Å | |
| CH3 | HH31 | sing | 1.09Å | 1.10Å | |
| CH3 | HH32 | sing | 1.09Å | 1.10Å | |
| CH3 | HH33 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD1 | CG | CD2 | 120.0° | 120.2° |
| CD1 | CG | C9 | 120.0° | 119.9° |
| CG | CD1 | CE1 | 120.0° | 120.0° |
| CG | CD1 | HD1 | 120.0° | 120.0° |
| CD2 | CG | C9 | 120.0° | 119.9° |
| CG | CD2 | CE2 | 120.0° | 120.1° |
| CG | CD2 | HD2 | 120.0° | 120.0° |
| CG | C9 | C | 109.5° | 109.5° |
| CG | C9 | H91C | 109.5° | 109.4° |
| CG | C9 | H92C | 109.5° | 109.5° |
| CD1 | CE1 | CZ | 120.0° | 120.0° |
| CD1 | CE1 | OH1 | 120.0° | 120.0° |
| CE1 | CD1 | HD1 | 120.0° | 120.0° |
| CD2 | CE2 | CZ | 120.0° | 119.9° |
| CD2 | CE2 | OH2 | 120.0° | 120.1° |
| CE2 | CD2 | HD2 | 120.0° | 119.9° |
| CZ | CE1 | OH1 | 120.0° | 120.0° |
| CE1 | CZ | CE2 | 120.0° | 119.9° |
| CE1 | CZ | HZ | 120.0° | 120.1° |
| CE1 | OH1 | HH1 | 109.5° | 114.1° |
| CZ | CE2 | OH2 | 120.0° | 120.0° |
| CE2 | CZ | HZ | 120.0° | 120.1° |
| CE2 | OH2 | HH2 | 109.5° | 114.0° |
| O | C | OXT | 119.2° | 120.0° |
| O | C | C9 | 120.7° | 120.0° |
| OXT | C | C9 | 120.2° | 120.0° |
| C | OXT | CH3 | 120.0° | 117.0° |
| C | C9 | H91C | 109.5° | 109.4° |
| C | C9 | H92C | 109.5° | 109.5° |
| OXT | CH3 | HH31 | 109.5° | 109.4° |
| OXT | CH3 | HH32 | 109.5° | 109.5° |
| OXT | CH3 | HH33 | 109.5° | 109.4° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| HH31 | CH3 | HH32 | 109.4° | 109.5° |
| HH31 | CH3 | HH33 | 109.5° | 109.5° |
| HH32 | CH3 | HH33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CD1 | CG | CD2 | C9 | 180.0° | 179.7° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.0° | 0.0° |
| CG | CD1 | CE1 | CZ | 0.0° | 0.1° |
| CG | CD1 | CE1 | OH1 | 180.0° | 180.0° |
| CD1 | CG | C9 | C | 134.2° | 90.0° |
| CD1 | CG | CD2 | HD2 | 179.9° | 180.0° |
| CD1 | CG | C9 | H91C | 105.8° | 150.0° |
| CD1 | CG | C9 | H92C | 14.2° | 30.0° |
| CD2 | CG | CD1 | CE1 | 0.0° | 0.0° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | CZ | 0.0° | 0.0° |
| CG | CD2 | CE2 | OH2 | 179.9° | 180.0° |
| CD2 | CG | C9 | C | 45.8° | 90.2° |
| CD2 | CG | CD1 | HD1 | 180.0° | 180.0° |
| CD2 | CG | C9 | H91C | 74.2° | 29.7° |
| CD2 | CG | C9 | H92C | 165.8° | 149.7° |
| C9 | CG | CD1 | CE1 | 180.0° | 179.8° |
| C9 | CG | CD2 | CE2 | 180.0° | 179.7° |
| CG | C9 | C | O | 49.9° | 0.0° |
| CG | C9 | C | OXT | 130.2° | 180.0° |
| CG | C9 | C | H91C | 120.0° | 119.9° |
| CG | C9 | C | H92C | 120.0° | 120.0° |
| C9 | CG | CD1 | HD1 | 0.0° | 0.3° |
| C9 | CG | CD2 | HD2 | 0.0° | 0.3° |
| CG | C9 | H91C | H92C | 120.0° | 120.0° |
| CD1 | CE1 | CZ | OH1 | 179.9° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.0° | 0.1° |
| CD1 | CE1 | CZ | HZ | 180.0° | 180.0° |
| CD1 | CE1 | OH1 | HH1 | 180.0° | 89.9° |
| CD2 | CE2 | CZ | CE1 | 0.0° | 0.0° |
| CD2 | CE2 | CZ | OH2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | HZ | 180.0° | 179.9° |
| CD2 | CE2 | OH2 | HH2 | 180.0° | 90.0° |
| CE1 | CZ | CE2 | HZ | 180.0° | 179.9° |
| CE1 | CZ | CE2 | OH2 | 179.9° | 180.0° |
| CZ | CE1 | CD1 | HD1 | 180.0° | 180.0° |
| CZ | CE1 | OH1 | HH1 | 0.1° | 90.0° |
| OH1 | CE1 | CZ | CE2 | 180.0° | 180.0° |
| OH1 | CE1 | CD1 | HD1 | 0.0° | 0.0° |
| OH1 | CE1 | CZ | HZ | 0.0° | 0.1° |
| CZ | CE2 | CD2 | HD2 | 179.9° | 180.0° |
| CZ | CE2 | OH2 | HH2 | 0.0° | 90.0° |
| OH2 | CE2 | CD2 | HD2 | 0.1° | 0.0° |
| OH2 | CE2 | CZ | HZ | 0.1° | 0.1° |
| O | C | OXT | C9 | 180.0° | 179.9° |
| O | C | OXT | CH3 | 43.8° | 0.1° |
| O | C | C9 | H91C | 70.1° | 120.0° |
| O | C | C9 | H92C | 169.9° | 120.0° |
| OXT | C | C9 | H91C | 109.8° | 60.1° |
| OXT | C | C9 | H92C | 10.2° | 60.0° |
| C | OXT | CH3 | HH31 | 180.0° | 60.0° |
| C | OXT | CH3 | HH32 | 60.0° | 60.0° |
| C | OXT | CH3 | HH33 | 60.0° | 179.9° |
| C9 | C | OXT | CH3 | 136.2° | 180.0° |
| C | C9 | H91C | H92C | 120.0° | 120.1° |
| OXT | CH3 | HH31 | HH32 | 120.0° | 120.0° |
| OXT | CH3 | HH31 | HH33 | 120.0° | 120.0° |
| OXT | CH3 | HH32 | HH33 | 120.0° | 120.0° |
| HH31 | CH3 | HH32 | HH33 | 120.0° | 120.1° |
