XIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NG | CD1 | doub | 1.30Å | 1.34Å | Aromatic |
| NG | CD2 | sing | 1.36Å | 1.33Å | Aromatic |
| CD1 | NE1 | sing | 1.36Å | 1.34Å | Aromatic |
| CD1 | C | sing | 1.51Å | 1.53Å | |
| NE1 | CE2 | sing | 1.38Å | 1.34Å | Aromatic |
| CE2 | CZ2 | doub | 1.39Å | 1.39Å | Aromatic |
| CE2 | CD2 | sing | 1.41Å | 1.40Å | Aromatic |
| CZ2 | CH2 | sing | 1.38Å | 1.40Å | Aromatic |
| CH2 | CZ3 | doub | 1.39Å | 1.40Å | Aromatic |
| CZ3 | CE3 | sing | 1.37Å | 1.40Å | Aromatic |
| CE3 | CD2 | doub | 1.40Å | 1.39Å | Aromatic |
| C | O | sing | 1.43Å | 1.43Å | |
| NE1 | HE1 | sing | 0.97Å | 1.00Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| CH2 | HH2 | sing | 1.08Å | 1.08Å | |
| CZ3 | HZ3 | sing | 1.08Å | 1.08Å | |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD1 | NG | CD2 | 108.1° | 109.7° |
| NG | CD1 | NE1 | 109.4° | 110.1° |
| NG | CD1 | C | 126.0° | 125.0° |
| NG | CD2 | CE2 | 107.5° | 106.9° |
| NG | CD2 | CE3 | 132.6° | 133.6° |
| NE1 | CD1 | C | 124.6° | 124.9° |
| CD1 | NE1 | CE2 | 107.9° | 107.3° |
| CD1 | NE1 | HE1 | 126.0° | 126.4° |
| CD1 | C | O | 109.9° | 109.5° |
| CD1 | C | HC1 | 109.3° | 109.5° |
| CD1 | C | HC2 | 109.2° | 109.5° |
| NE1 | CE2 | CZ2 | 132.4° | 134.2° |
| NE1 | CE2 | CD2 | 107.1° | 106.0° |
| CE2 | NE1 | HE1 | 126.0° | 126.3° |
| CZ2 | CE2 | CD2 | 120.5° | 119.8° |
| CE2 | CZ2 | CH2 | 119.8° | 119.7° |
| CE2 | CZ2 | HZ2 | 120.1° | 120.2° |
| CE2 | CD2 | CE3 | 119.9° | 119.5° |
| CZ2 | CH2 | CZ3 | 119.7° | 120.4° |
| CH2 | CZ2 | HZ2 | 120.1° | 120.2° |
| CZ2 | CH2 | HH2 | 120.1° | 119.8° |
| CH2 | CZ3 | CE3 | 120.2° | 120.7° |
| CZ3 | CH2 | HH2 | 120.2° | 119.7° |
| CH2 | CZ3 | HZ3 | 119.9° | 119.7° |
| CZ3 | CE3 | CD2 | 119.9° | 119.9° |
| CE3 | CZ3 | HZ3 | 119.9° | 119.6° |
| CZ3 | CE3 | HE3 | 120.0° | 120.1° |
| CD2 | CE3 | HE3 | 120.1° | 120.1° |
| O | C | HC1 | 109.3° | 109.4° |
| O | C | HC2 | 109.2° | 109.5° |
| C | O | H | 109.5° | 114.0° |
| HC1 | C | HC2 | 109.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NG | CD1 | NE1 | C | 179.8° | 180.0° |
| NG | CD1 | NE1 | CE2 | 0.1° | 0.0° |
| CD1 | NG | CD2 | CE2 | 0.6° | 0.0° |
| CD1 | NG | CD2 | CE3 | 179.7° | 179.8° |
| NG | CD1 | C | O | 173.2° | 180.0° |
| NG | CD1 | NE1 | HE1 | 179.8° | 180.0° |
| NG | CD1 | C | HC1 | 53.2° | 60.1° |
| NG | CD1 | C | HC2 | 67.0° | 60.0° |
| CD2 | NG | CD1 | NE1 | 0.5° | 0.0° |
| CD2 | NG | CD1 | C | 179.7° | 180.0° |
| NG | CD2 | CE2 | NE1 | 0.6° | 0.0° |
| NG | CD2 | CE2 | CZ2 | 179.6° | 180.0° |
| NG | CD2 | CE2 | CE3 | 179.2° | 179.9° |
| NG | CD2 | CE3 | CZ3 | 179.4° | 180.0° |
| NG | CD2 | CE3 | HE3 | 0.6° | 0.1° |
| CD1 | NE1 | CE2 | HE1 | 180.0° | 180.0° |
| CD1 | NE1 | CE2 | CZ2 | 179.9° | 179.9° |
| CD1 | NE1 | CE2 | CD2 | 0.3° | 0.0° |
| NE1 | CD1 | C | O | 7.1° | 0.0° |
| NE1 | CD1 | C | HC1 | 127.1° | 120.0° |
| NE1 | CD1 | C | HC2 | 112.7° | 120.0° |
| C | CD1 | NE1 | CE2 | 179.9° | 180.0° |
| CD1 | C | O | HC1 | 120.0° | 120.0° |
| CD1 | C | O | HC2 | 119.8° | 120.1° |
| C | CD1 | NE1 | HE1 | 0.1° | 0.0° |
| CD1 | C | HC1 | HC2 | 119.8° | 120.0° |
| CD1 | C | O | H | 17.4° | 180.0° |
| NE1 | CE2 | CZ2 | CD2 | 179.8° | 179.9° |
| NE1 | CE2 | CZ2 | CH2 | 179.9° | 179.9° |
| NE1 | CE2 | CD2 | CE3 | 179.7° | 179.9° |
| NE1 | CE2 | CZ2 | HZ2 | 0.0° | 0.1° |
| CE2 | CZ2 | CH2 | HZ2 | 180.0° | 180.0° |
| CE2 | CZ2 | CH2 | CZ3 | 0.1° | 0.1° |
| CZ2 | CE2 | CD2 | CE3 | 0.4° | 0.0° |
| CZ2 | CE2 | NE1 | HE1 | 0.1° | 0.1° |
| CE2 | CZ2 | CH2 | HH2 | 179.9° | 180.0° |
| CD2 | CE2 | CZ2 | CH2 | 0.1° | 0.0° |
| CE2 | CD2 | CE3 | CZ3 | 0.4° | 0.1° |
| CD2 | CE2 | NE1 | HE1 | 179.8° | 180.0° |
| CD2 | CE2 | CZ2 | HZ2 | 179.8° | 180.0° |
| CE2 | CD2 | CE3 | HE3 | 179.6° | 179.9° |
| CZ2 | CH2 | CZ3 | HH2 | 180.0° | 180.0° |
| CZ2 | CH2 | CZ3 | CE3 | 0.1° | 0.0° |
| CZ2 | CH2 | CZ3 | HZ3 | 179.9° | 180.0° |
| CH2 | CZ3 | CE3 | HZ3 | 180.0° | 180.0° |
| CH2 | CZ3 | CE3 | CD2 | 0.2° | 0.0° |
| CZ3 | CH2 | CZ2 | HZ2 | 179.9° | 180.0° |
| CH2 | CZ3 | CE3 | HE3 | 179.8° | 180.0° |
| CZ3 | CE3 | CD2 | HE3 | 180.0° | 180.0° |
| CE3 | CZ3 | CH2 | HH2 | 179.9° | 180.0° |
| CD2 | CE3 | CZ3 | HZ3 | 179.8° | 179.9° |
| O | C | HC1 | HC2 | 119.8° | 120.0° |
| HC1 | C | O | H | 102.6° | 60.0° |
| HC2 | C | O | H | 137.2° | 59.9° |
| HZ2 | CZ2 | CH2 | HH2 | 0.1° | 0.0° |
| HH2 | CH2 | CZ3 | HZ3 | 0.1° | 0.0° |
| HZ3 | CZ3 | CE3 | HE3 | 0.2° | 0.1° |
