1XY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C38 | C37 | sing | 1.53Å | 1.54Å | |
| C38 | O39 | sing | 1.43Å | 1.45Å | |
| C37 | C35 | sing | 1.53Å | 1.54Å | |
| O39 | C40 | sing | 1.36Å | 1.37Å | |
| N34 | C35 | sing | 1.47Å | 1.47Å | |
| C35 | C45 | sing | 1.51Å | 1.53Å | |
| C40 | C45 | doub | 1.38Å | 1.38Å | Aromatic |
| C40 | C41 | sing | 1.39Å | 1.41Å | Aromatic |
| C45 | C44 | sing | 1.39Å | 1.40Å | Aromatic |
| C41 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C44 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.38Å | Aromatic |
| N34 | H36 | sing | 1.01Å | 1.00Å | |
| C35 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H38 | sing | 1.09Å | 1.10Å | |
| C37 | H39 | sing | 1.09Å | 1.10Å | |
| C38 | H40 | sing | 1.09Å | 1.10Å | |
| C38 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.08Å | 1.08Å | |
| C42 | H43 | sing | 1.08Å | 1.08Å | |
| C43 | H44 | sing | 1.08Å | 1.08Å | |
| C44 | H45 | sing | 1.08Å | 1.08Å | |
| N34 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C37 | C38 | O39 | 109.0° | 108.4° |
| C38 | C37 | C35 | 111.2° | 108.3° |
| C38 | C37 | H38 | 109.1° | 109.7° |
| C38 | C37 | H39 | 109.1° | 109.7° |
| C37 | C38 | H40 | 109.6° | 109.7° |
| C37 | C38 | H41 | 109.6° | 109.7° |
| C38 | O39 | C40 | 118.1° | 117.8° |
| O39 | C38 | H40 | 109.6° | 109.6° |
| O39 | C38 | H41 | 109.6° | 109.6° |
| C37 | C35 | N34 | 108.0° | 109.4° |
| C37 | C35 | C45 | 114.0° | 109.6° |
| C37 | C35 | H37 | 108.2° | 109.4° |
| C35 | C37 | H38 | 109.0° | 109.7° |
| C35 | C37 | H39 | 109.1° | 109.7° |
| O39 | C40 | C45 | 122.4° | 121.8° |
| O39 | C40 | C41 | 118.9° | 118.5° |
| N34 | C35 | C45 | 109.1° | 109.4° |
| C35 | N34 | H36 | 109.5° | 111.0° |
| N34 | C35 | H37 | 109.1° | 109.4° |
| C35 | N34 | H2 | 109.5° | 111.0° |
| C35 | C45 | C40 | 120.0° | 121.5° |
| C35 | C45 | C44 | 120.3° | 118.7° |
| C45 | C35 | H37 | 108.4° | 109.5° |
| C45 | C40 | C41 | 118.7° | 119.8° |
| C40 | C45 | C44 | 119.7° | 119.8° |
| C40 | C41 | C42 | 120.6° | 120.2° |
| C40 | C41 | H42 | 119.7° | 119.9° |
| C45 | C44 | C43 | 121.8° | 120.3° |
| C45 | C44 | H45 | 119.1° | 119.8° |
| C41 | C42 | C43 | 120.6° | 120.0° |
| C42 | C41 | H42 | 119.7° | 119.9° |
| C41 | C42 | H43 | 119.7° | 120.0° |
| C44 | C43 | C42 | 118.6° | 120.0° |
| C44 | C43 | H44 | 120.7° | 120.0° |
| C43 | C44 | H45 | 119.1° | 119.9° |
| C43 | C42 | H43 | 119.7° | 120.0° |
| C42 | C43 | H44 | 120.7° | 120.0° |
| H36 | N34 | H2 | 109.5° | 111.0° |
| H38 | C37 | H39 | 109.4° | 109.7° |
| H40 | C38 | H41 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C37 | C38 | O39 | H40 | 119.9° | 119.7° |
| C37 | C38 | O39 | H41 | 119.9° | 119.7° |
| C38 | C37 | C35 | H38 | 120.3° | 119.7° |
| C38 | C37 | C35 | H39 | 120.3° | 119.7° |
| C37 | C38 | O39 | C40 | 51.8° | 49.2° |
| C38 | C37 | C35 | N34 | 87.4° | 168.2° |
| C38 | C37 | C35 | C45 | 34.0° | 48.2° |
| C38 | C37 | C35 | H37 | 154.6° | 71.9° |
| C38 | C37 | H38 | H39 | 119.2° | 120.6° |
| C37 | C38 | H40 | H41 | 120.2° | 120.6° |
| O39 | C38 | C37 | C35 | 55.7° | 64.8° |
| C38 | O39 | C40 | C45 | 23.8° | 17.2° |
| C38 | O39 | C40 | C41 | 155.4° | 162.9° |
| O39 | C38 | C37 | H38 | 64.6° | 54.9° |
| O39 | C38 | C37 | H39 | 176.0° | 175.6° |
| O39 | C38 | H40 | H41 | 120.3° | 120.5° |
| C37 | C35 | N34 | C45 | 124.4° | 120.2° |
| C37 | C35 | N34 | H37 | 117.3° | 119.9° |
| C37 | C35 | C45 | H37 | 120.5° | 120.0° |
| C37 | C35 | C45 | C40 | 5.9° | 17.7° |
| C37 | C35 | C45 | C44 | 174.4° | 162.4° |
| C37 | C35 | N34 | H36 | 180.0° | 179.8° |
| C35 | C37 | H38 | H39 | 119.2° | 120.5° |
| C35 | C37 | C38 | H40 | 64.2° | 175.5° |
| C35 | C37 | C38 | H41 | 175.6° | 54.9° |
| C37 | C35 | N34 | H2 | 60.0° | 55.8° |
| O39 | C40 | C45 | C35 | 0.9° | 0.4° |
| O39 | C40 | C45 | C41 | 179.2° | 179.9° |
| O39 | C40 | C45 | C44 | 178.8° | 179.7° |
| O39 | C40 | C41 | C42 | 179.7° | 179.7° |
| C40 | O39 | C38 | H40 | 68.1° | 169.0° |
| C40 | O39 | C38 | H41 | 171.8° | 70.5° |
| O39 | C40 | C41 | H42 | 0.3° | 0.3° |
| N34 | C35 | C45 | H37 | 118.7° | 120.0° |
| N34 | C35 | C45 | C40 | 114.9° | 137.8° |
| N34 | C35 | C45 | C44 | 64.8° | 42.3° |
| C35 | N34 | H36 | H2 | 120.0° | 123.9° |
| N34 | C35 | C37 | H38 | 152.3° | 48.5° |
| N34 | C35 | C37 | H39 | 32.9° | 72.0° |
| C35 | C45 | C40 | C44 | 179.7° | 179.9° |
| C35 | C45 | C40 | C41 | 179.9° | 179.7° |
| C35 | C45 | C44 | C43 | 179.8° | 179.8° |
| C45 | C35 | N34 | H36 | 55.6° | 60.1° |
| C45 | C35 | C37 | H38 | 86.3° | 71.5° |
| C45 | C35 | C37 | H39 | 154.3° | 167.9° |
| C35 | C45 | C44 | H45 | 0.2° | 0.2° |
| C45 | C35 | N34 | H2 | 175.6° | 176.0° |
| C45 | C40 | C41 | C42 | 0.5° | 0.1° |
| C40 | C45 | C44 | C43 | 0.2° | 0.1° |
| C40 | C45 | C35 | H37 | 126.4° | 102.3° |
| C45 | C40 | C41 | H42 | 179.5° | 179.8° |
| C40 | C45 | C44 | H45 | 179.8° | 179.9° |
| C41 | C40 | C45 | C44 | 0.4° | 0.2° |
| C40 | C41 | C42 | H42 | 180.0° | 180.0° |
| C40 | C41 | C42 | C43 | 1.6° | 0.0° |
| C40 | C41 | C42 | H43 | 178.5° | 180.0° |
| C45 | C44 | C43 | H45 | 180.0° | 180.0° |
| C45 | C44 | C43 | C42 | 0.9° | 0.0° |
| C44 | C45 | C35 | H37 | 53.9° | 77.6° |
| C45 | C44 | C43 | H44 | 179.1° | 179.9° |
| C41 | C42 | C43 | C44 | 1.8° | 0.1° |
| C41 | C42 | C43 | H43 | 180.0° | 180.0° |
| C41 | C42 | C43 | H44 | 178.2° | 179.8° |
| C44 | C43 | C42 | H44 | 180.0° | 179.9° |
| C44 | C43 | C42 | H43 | 178.3° | 179.9° |
| C43 | C42 | C41 | H42 | 178.4° | 180.0° |
| C42 | C43 | C44 | H45 | 179.1° | 180.0° |
| H36 | N34 | C35 | H37 | 62.7° | 59.9° |
| H37 | C35 | C37 | H38 | 34.3° | 168.4° |
| H37 | C35 | C37 | H39 | 85.1° | 47.8° |
| H37 | C35 | N34 | H2 | 57.4° | 64.0° |
| H38 | C37 | C38 | H40 | 175.5° | 64.8° |
| H38 | C37 | C38 | H41 | 55.3° | 174.6° |
| H39 | C37 | C38 | H40 | 56.1° | 55.9° |
| H39 | C37 | C38 | H41 | 64.1° | 64.8° |
| H42 | C41 | C42 | H43 | 1.5° | 0.0° |
| H43 | C42 | C43 | H44 | 1.7° | 0.2° |
| H44 | C43 | C44 | H45 | 0.9° | 0.1° |
