XLY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.52Å | 1.56Å | |
| C2 | N | sing | 1.46Å | 1.47Å | |
| N | C3 | sing | 1.40Å | 1.41Å | |
| C3 | C4 | doub | 1.39Å | 1.50Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.52Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.31Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.49Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.45Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.55Å | |
| N1 | C9 | sing | 1.35Å | 1.44Å | |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| C9 | O | doub | 1.22Å | 1.26Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 108.7° | 109.2° |
| C | C1 | N1 | 109.6° | 109.3° |
| C | C1 | H3 | 109.5° | 109.2° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H1 | 109.4° | 109.4° |
| C1 | C2 | N | 112.0° | 111.0° |
| C2 | C1 | N1 | 110.0° | 110.8° |
| C2 | C1 | H3 | 108.9° | 109.1° |
| C1 | C2 | H4 | 108.9° | 109.2° |
| C1 | C2 | H5 | 108.8° | 109.2° |
| C2 | N | C3 | 128.8° | 118.5° |
| C2 | N | H6 | 104.4° | 120.9° |
| N | C2 | H4 | 108.8° | 109.2° |
| N | C2 | H5 | 108.9° | 109.1° |
| N | C3 | C4 | 118.2° | 121.4° |
| N | C3 | C8 | 124.5° | 118.8° |
| C3 | N | H6 | 104.5° | 120.6° |
| C3 | C4 | C5 | 120.8° | 119.8° |
| C4 | C3 | C8 | 117.0° | 119.7° |
| C3 | C4 | H7 | 119.6° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.5° |
| C5 | C4 | H7 | 119.6° | 120.1° |
| C4 | C5 | H8 | 119.4° | 119.7° |
| C5 | C6 | C7 | 118.3° | 120.5° |
| C6 | C5 | H8 | 119.4° | 119.8° |
| C5 | C6 | H9 | 120.8° | 119.7° |
| C6 | C7 | C8 | 123.9° | 119.7° |
| C7 | C6 | H9 | 120.9° | 119.8° |
| C6 | C7 | H10 | 118.0° | 120.2° |
| C7 | C8 | C3 | 118.7° | 119.8° |
| C7 | C8 | C9 | 114.8° | 121.3° |
| C8 | C7 | H10 | 118.0° | 120.2° |
| C3 | C8 | C9 | 126.4° | 119.0° |
| C8 | C9 | N1 | 119.6° | 119.8° |
| C8 | C9 | O | 122.7° | 120.1° |
| C9 | N1 | C1 | 124.0° | 120.2° |
| N1 | C9 | O | 117.6° | 120.1° |
| C9 | N1 | H11 | 118.0° | 119.9° |
| C1 | N1 | H11 | 118.0° | 119.9° |
| N1 | C1 | H3 | 110.2° | 109.2° |
| H | C | H2 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N1 | 119.9° | 120.4° |
| C | C1 | C2 | H3 | 119.2° | 119.3° |
| C | C1 | C2 | N | 160.7° | 75.5° |
| C | C1 | N1 | C9 | 175.5° | 44.3° |
| C | C1 | N1 | H3 | 120.6° | 119.4° |
| C | C1 | N1 | H11 | 4.5° | 136.0° |
| C1 | C | H | H2 | 120.0° | 119.9° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 119.9° |
| C | C1 | C2 | H4 | 40.3° | 164.1° |
| C | C1 | C2 | H5 | 79.0° | 44.9° |
| C1 | C2 | N | H4 | 120.4° | 120.4° |
| C1 | C2 | N | H5 | 120.4° | 120.4° |
| C1 | C2 | N | C3 | 20.8° | 43.5° |
| C2 | C1 | N1 | C9 | 65.2° | 76.1° |
| C2 | C1 | N1 | H3 | 120.0° | 120.3° |
| C2 | C1 | N1 | H11 | 114.8° | 103.6° |
| C2 | C1 | C | H | 180.0° | 78.6° |
| C2 | C1 | C | H2 | 60.0° | 161.4° |
| C2 | C1 | C | H1 | 60.0° | 41.4° |
| C1 | C2 | N | H6 | 101.7° | 136.5° |
| C1 | C2 | H4 | H5 | 118.9° | 119.3° |
| C2 | N | C3 | H6 | 122.5° | 179.9° |
| C2 | N | C3 | C4 | 158.9° | 108.4° |
| C2 | N | C3 | C8 | 26.8° | 70.7° |
| N | C2 | C1 | N1 | 79.4° | 44.9° |
| N | C2 | C1 | H3 | 41.4° | 165.2° |
| N | C2 | H4 | H5 | 118.9° | 119.2° |
| N | C3 | C4 | C8 | 174.7° | 179.2° |
| N | C3 | C4 | C5 | 174.1° | 178.0° |
| N | C3 | C8 | C7 | 172.9° | 177.5° |
| N | C3 | C8 | C9 | 4.3° | 2.9° |
| N | C3 | C4 | H7 | 5.9° | 2.0° |
| C3 | N | C2 | H4 | 141.2° | 163.9° |
| C3 | N | C2 | H5 | 99.6° | 76.9° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C3 | C8 | C7 | 1.4° | 1.6° |
| C4 | C3 | C8 | C9 | 178.6° | 177.9° |
| C3 | C4 | C5 | H8 | 179.4° | 180.0° |
| C4 | C3 | N | H6 | 36.4° | 71.5° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.6° |
| C5 | C4 | C3 | C8 | 0.6° | 1.2° |
| C4 | C5 | C6 | H9 | 179.0° | 179.3° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C4 | H7 | 179.4° | 179.9° |
| C5 | C6 | C7 | H10 | 179.9° | 179.8° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 1.1° | 1.0° |
| C6 | C7 | C8 | C9 | 178.6° | 178.6° |
| C7 | C6 | C5 | H8 | 179.0° | 179.4° |
| C7 | C8 | C3 | C9 | 177.2° | 179.6° |
| C7 | C8 | C9 | N1 | 148.6° | 132.0° |
| C7 | C8 | C9 | O | 32.4° | 48.1° |
| C8 | C7 | C6 | H9 | 179.9° | 179.8° |
| C3 | C8 | C9 | N1 | 34.1° | 48.5° |
| C3 | C8 | C9 | O | 144.9° | 131.5° |
| C8 | C3 | C4 | H7 | 179.4° | 178.8° |
| C3 | C8 | C7 | H10 | 178.9° | 179.1° |
| C8 | C3 | N | H6 | 149.3° | 109.3° |
| C8 | C9 | N1 | O | 179.1° | 180.0° |
| C8 | C9 | N1 | C1 | 3.4° | 5.7° |
| C8 | C9 | N1 | H11 | 176.6° | 174.0° |
| C9 | C8 | C7 | H10 | 1.4° | 1.4° |
| C9 | N1 | C1 | H11 | 180.0° | 179.7° |
| C9 | N1 | C1 | H3 | 54.9° | 163.7° |
| C1 | N1 | C9 | O | 175.7° | 174.3° |
| N1 | C1 | C | H | 59.8° | 160.0° |
| N1 | C1 | C | H2 | 60.2° | 40.0° |
| N1 | C1 | C | H1 | 179.8° | 79.9° |
| N1 | C1 | C2 | H4 | 160.2° | 75.5° |
| N1 | C1 | C2 | H5 | 41.0° | 165.3° |
| O | C9 | N1 | H11 | 4.3° | 6.0° |
| H11 | N1 | C1 | H3 | 125.1° | 16.6° |
| H7 | C4 | C5 | H8 | 0.6° | 0.0° |
| H8 | C5 | C6 | H9 | 1.0° | 0.7° |
| H9 | C6 | C7 | H10 | 0.1° | 0.3° |
| H3 | C1 | C | H | 61.2° | 40.7° |
| H3 | C1 | C | H2 | 178.8° | 79.3° |
| H3 | C1 | C | H1 | 58.8° | 160.7° |
| H3 | C1 | C2 | H4 | 78.9° | 44.8° |
| H3 | C1 | C2 | H5 | 161.8° | 74.4° |
| H | C | H2 | H1 | 120.0° | 120.1° |
| H6 | N | C2 | H4 | 18.6° | 16.1° |
| H6 | N | C2 | H5 | 137.9° | 103.1° |
