A1APP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5X | C16X | sing | 1.36Å | 1.36Å | |
| C16X | C14X | doub | 1.39Å | 1.39Å | Aromatic |
| C16X | C15X | sing | 1.39Å | 1.39Å | Aromatic |
| C14X | C12X | sing | 1.38Å | 1.38Å | Aromatic |
| C15X | C13X | doub | 1.38Å | 1.38Å | Aromatic |
| C12X | C11X | doub | 1.38Å | 1.39Å | Aromatic |
| N3X | C10X | sing | 1.47Å | 1.49Å | |
| C13X | C11X | sing | 1.38Å | 1.39Å | Aromatic |
| C11X | C10X | sing | 1.51Å | 1.51Å | |
| C10X | C9X | sing | 1.51Å | 1.54Å | |
| O4X | C9X | doub | 1.21Å | 1.23Å | |
| C9X | N2X | sing | 1.35Å | 1.34Å | |
| S1X | C7X | sing | 1.82Å | 1.81Å | |
| S1X | C4X | sing | 1.83Å | 1.80Å | |
| N2X | C8X | sing | 1.46Å | 1.45Å | |
| C7X | C3X | sing | 1.49Å | 1.51Å | |
| C4X | C8X | sing | 1.53Å | 1.56Å | |
| C4X | N1X | sing | 1.50Å | 1.47Å | |
| C8X | C5X | sing | 1.52Å | 1.54Å | |
| C3X | C6X | sing | 1.51Å | 1.50Å | |
| C3X | C2X | doub | 1.32Å | 1.33Å | |
| N1X | C5X | sing | 1.34Å | 1.38Å | |
| N1X | C2X | sing | 1.40Å | 1.40Å | |
| C5X | O3X | doub | 1.21Å | 1.22Å | |
| C2X | C1X | sing | 1.47Å | 1.50Å | |
| C1X | O1X | doub | 1.22Å | 1.26Å | |
| C1X | O2X | sing | 1.35Å | 1.25Å | |
| C4X | H1X | sing | 1.09Å | 1.10Å | |
| C6X | H4X | sing | 1.09Å | 1.10Å | |
| C6X | H3X | sing | 1.09Å | 1.10Å | |
| C6X | H2X | sing | 1.09Å | 1.10Å | |
| C7X | H5X | sing | 1.09Å | 1.10Å | |
| C7X | H6X | sing | 1.09Å | 1.10Å | |
| C8X | H7X | sing | 1.09Å | 1.10Å | |
| N2X | H8X | sing | 0.97Å | 1.00Å | |
| N3X | H10X | sing | 1.01Å | 1.00Å | |
| N3X | H11X | sing | 1.01Å | 1.00Å | |
| O2X | H3 | sing | 0.97Å | 0.95Å | |
| O5X | H16X | sing | 0.97Å | 0.95Å | |
| C10X | H9X | sing | 1.09Å | 1.10Å | |
| C12X | H12X | sing | 1.08Å | 1.08Å | |
| C13X | H13X | sing | 1.08Å | 1.08Å | |
| C14X | H14X | sing | 1.08Å | 1.08Å | |
| C15X | H15X | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5X | C16X | C14X | 120.1° | 120.1° |
| O5X | C16X | C15X | 120.2° | 120.0° |
| C16X | O5X | H16X | 109.5° | 114.0° |
| C14X | C16X | C15X | 119.7° | 119.9° |
| C16X | C14X | C12X | 119.8° | 120.0° |
| C16X | C14X | H14X | 120.1° | 120.0° |
| C16X | C15X | C13X | 119.8° | 120.0° |
| C16X | C15X | H15X | 120.1° | 120.0° |
| C14X | C12X | C11X | 121.1° | 120.1° |
| C14X | C12X | H12X | 119.4° | 120.0° |
| C12X | C14X | H14X | 120.1° | 120.1° |
| C15X | C13X | C11X | 121.1° | 120.0° |
| C15X | C13X | H13X | 119.4° | 120.0° |
| C13X | C15X | H15X | 120.1° | 120.0° |
| C12X | C11X | C13X | 118.4° | 120.1° |
| C12X | C11X | C10X | 121.0° | 119.9° |
| C11X | C12X | H12X | 119.4° | 120.0° |
| N3X | C10X | C11X | 111.8° | 109.5° |
| N3X | C10X | C9X | 106.2° | 109.5° |
| C10X | N3X | H10X | 109.5° | 111.0° |
| C10X | N3X | H11X | 109.4° | 111.0° |
| N3X | C10X | H9X | 109.2° | 109.5° |
| C13X | C11X | C10X | 120.6° | 119.9° |
| C11X | C13X | H13X | 119.5° | 120.0° |
| C11X | C10X | C9X | 112.0° | 109.5° |
| C11X | C10X | H9X | 108.9° | 109.5° |
| C10X | C9X | O4X | 120.6° | 120.0° |
| C10X | C9X | N2X | 116.0° | 120.0° |
| C9X | C10X | H9X | 108.6° | 109.5° |
| O4X | C9X | N2X | 123.4° | 120.0° |
| C9X | N2X | C8X | 121.6° | 120.0° |
| C9X | N2X | H8X | 119.2° | 120.0° |
| C7X | S1X | C4X | 95.8° | 100.6° |
| S1X | C7X | C3X | 117.7° | 112.3° |
| S1X | C7X | H5X | 107.4° | 108.9° |
| S1X | C7X | H6X | 107.4° | 108.8° |
| S1X | C4X | C8X | 117.4° | 115.3° |
| S1X | C4X | N1X | 110.6° | 105.5° |
| S1X | C4X | H1X | 110.5° | 115.0° |
| N2X | C8X | C4X | 118.3° | 113.7° |
| N2X | C8X | C5X | 116.7° | 113.7° |
| N2X | C8X | H7X | 112.3° | 113.0° |
| C8X | N2X | H8X | 119.2° | 120.0° |
| C7X | C3X | C6X | 114.0° | 115.8° |
| C7X | C3X | C2X | 122.7° | 128.3° |
| C3X | C7X | H5X | 107.4° | 109.0° |
| C3X | C7X | H6X | 107.4° | 108.9° |
| C8X | C4X | N1X | 87.5° | 85.5° |
| C4X | C8X | C5X | 85.0° | 86.8° |
| C8X | C4X | H1X | 113.9° | 115.6° |
| C4X | C8X | H7X | 110.7° | 113.6° |
| C4X | N1X | C5X | 94.6° | 94.7° |
| C4X | N1X | C2X | 124.3° | 126.4° |
| N1X | C4X | H1X | 115.4° | 116.1° |
| C8X | C5X | N1X | 91.5° | 91.4° |
| C8X | C5X | O3X | 136.3° | 134.3° |
| C5X | C8X | H7X | 111.0° | 113.6° |
| C6X | C3X | C2X | 123.3° | 115.8° |
| C3X | C6X | H4X | 109.5° | 109.4° |
| C3X | C6X | H3X | 109.4° | 109.5° |
| C3X | C6X | H2X | 109.5° | 109.5° |
| C3X | C2X | N1X | 119.2° | 120.0° |
| C3X | C2X | C1X | 125.5° | 120.0° |
| C5X | N1X | C2X | 133.1° | 138.4° |
| N1X | C5X | O3X | 132.1° | 134.3° |
| N1X | C2X | C1X | 115.3° | 120.0° |
| C2X | C1X | O1X | 116.1° | 120.0° |
| C2X | C1X | O2X | 118.0° | 120.0° |
| O1X | C1X | O2X | 125.9° | 120.0° |
| C1X | O2X | H3 | 109.5° | 117.0° |
| H4X | C6X | H3X | 109.5° | 109.4° |
| H4X | C6X | H2X | 109.4° | 109.5° |
| H3X | C6X | H2X | 109.5° | 109.5° |
| H5X | C7X | H6X | 109.5° | 108.9° |
| H10X | N3X | H11X | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5X | C16X | C14X | C15X | 179.9° | 179.7° |
| O5X | C16X | C14X | C12X | 179.9° | 180.0° |
| O5X | C16X | C15X | C13X | 179.8° | 180.0° |
| O5X | C16X | C14X | H14X | 0.1° | 0.1° |
| O5X | C16X | C15X | H15X | 0.2° | 0.0° |
| C16X | C14X | C12X | H14X | 180.0° | 179.9° |
| C14X | C16X | C15X | C13X | 0.1° | 0.3° |
| C16X | C14X | C12X | C11X | 0.1° | 0.1° |
| C14X | C16X | O5X | H16X | 180.0° | 90.0° |
| C16X | C14X | C12X | H12X | 179.9° | 180.0° |
| C14X | C16X | C15X | H15X | 179.9° | 179.7° |
| C15X | C16X | C14X | C12X | 0.0° | 0.3° |
| C16X | C15X | C13X | H15X | 180.0° | 180.0° |
| C16X | C15X | C13X | C11X | 0.1° | 0.0° |
| C15X | C16X | O5X | H16X | 0.1° | 89.7° |
| C16X | C15X | C13X | H13X | 179.9° | 180.0° |
| C15X | C16X | C14X | H14X | 180.0° | 179.8° |
| C14X | C12X | C11X | H12X | 180.0° | 179.9° |
| C14X | C12X | C11X | C13X | 0.0° | 0.2° |
| C14X | C12X | C11X | C10X | 179.5° | 179.9° |
| C15X | C13X | C11X | C12X | 0.1° | 0.2° |
| C15X | C13X | C11X | H13X | 180.0° | 180.0° |
| C15X | C13X | C11X | C10X | 179.4° | 180.0° |
| C12X | C11X | C10X | N3X | 84.5° | 140.0° |
| C12X | C11X | C13X | C10X | 179.5° | 179.7° |
| C12X | C11X | C10X | C9X | 34.5° | 100.0° |
| C12X | C11X | C10X | H9X | 154.7° | 20.0° |
| C12X | C11X | C13X | H13X | 179.9° | 179.8° |
| C11X | C12X | C14X | H14X | 179.9° | 180.0° |
| N3X | C10X | C11X | C13X | 95.0° | 40.3° |
| N3X | C10X | C11X | C9X | 119.0° | 120.0° |
| N3X | C10X | C11X | H9X | 120.8° | 120.0° |
| N3X | C10X | C9X | H9X | 117.4° | 120.0° |
| N3X | C10X | C9X | O4X | 9.7° | 20.0° |
| N3X | C10X | C9X | N2X | 170.6° | 160.1° |
| C10X | N3X | H10X | H11X | 120.0° | 124.0° |
| C13X | C11X | C10X | C9X | 146.0° | 79.7° |
| C13X | C11X | C10X | H9X | 25.9° | 160.3° |
| C13X | C11X | C12X | H12X | 180.0° | 179.7° |
| C11X | C13X | C15X | H15X | 179.9° | 180.0° |
| C11X | C10X | C9X | H9X | 120.4° | 120.0° |
| C11X | C10X | C9X | O4X | 131.9° | 100.0° |
| C11X | C10X | C9X | N2X | 48.3° | 80.0° |
| C11X | C10X | N3X | H10X | 180.0° | 64.0° |
| C11X | C10X | N3X | H11X | 60.0° | 60.0° |
| C10X | C11X | C12X | H12X | 0.5° | 0.0° |
| C10X | C11X | C13X | H13X | 0.6° | 0.0° |
| C10X | C9X | O4X | N2X | 179.7° | 179.9° |
| C10X | C9X | N2X | C8X | 178.2° | 180.0° |
| C10X | C9X | N2X | H8X | 1.8° | 0.1° |
| C9X | C10X | N3X | H10X | 57.6° | 176.1° |
| C9X | C10X | N3X | H11X | 177.7° | 60.0° |
| O4X | C9X | N2X | C8X | 2.1° | 0.1° |
| O4X | C9X | N2X | H8X | 178.0° | 180.0° |
| O4X | C9X | C10X | H9X | 107.7° | 140.0° |
| C9X | N2X | C8X | H8X | 180.0° | 179.9° |
| C9X | N2X | C8X | C4X | 107.8° | 155.0° |
| C9X | N2X | C8X | C5X | 153.0° | 107.7° |
| C9X | N2X | C8X | H7X | 23.2° | 23.7° |
| N2X | C9X | C10X | H9X | 72.1° | 40.0° |
| S1X | C7X | C3X | H5X | 121.2° | 120.7° |
| S1X | C7X | C3X | H6X | 121.2° | 120.6° |
| C7X | S1X | C4X | C8X | 152.3° | 145.4° |
| C7X | S1X | C4X | N1X | 54.2° | 53.0° |
| S1X | C7X | C3X | C6X | 173.0° | 160.0° |
| S1X | C7X | C3X | C2X | 5.4° | 19.9° |
| C7X | S1X | C4X | H1X | 74.8° | 76.3° |
| S1X | C7X | H5X | H6X | 116.3° | 118.5° |
| S1X | C4X | C8X | N2X | 14.2° | 0.6° |
| C4X | S1X | C7X | C3X | 34.3° | 42.9° |
| S1X | C4X | C8X | N1X | 111.9° | 105.1° |
| S1X | C4X | C8X | H1X | 131.3° | 138.1° |
| S1X | C4X | N1X | H1X | 126.3° | 128.6° |
| S1X | C4X | C8X | C5X | 103.5° | 113.9° |
| S1X | C4X | N1X | C5X | 109.0° | 125.1° |
| S1X | C4X | N1X | C2X | 43.2° | 47.8° |
| C4X | S1X | C7X | H5X | 86.9° | 163.7° |
| C4X | S1X | C7X | H6X | 155.5° | 77.7° |
| S1X | C4X | C8X | H7X | 145.9° | 131.7° |
| N2X | C8X | C4X | C5X | 117.7° | 114.5° |
| N2X | C8X | C4X | H7X | 131.7° | 131.0° |
| N2X | C8X | C4X | N1X | 126.1° | 105.7° |
| N2X | C8X | C5X | H7X | 130.4° | 131.1° |
| N2X | C8X | C5X | N1X | 128.2° | 104.7° |
| N2X | C8X | C5X | O3X | 52.0° | 75.4° |
| N2X | C8X | C4X | H1X | 117.1° | 137.5° |
| C7X | C3X | C6X | C2X | 178.4° | 180.0° |
| C7X | C3X | C2X | N1X | 31.4° | 2.2° |
| C7X | C3X | C2X | C1X | 148.6° | 177.5° |
| C7X | C3X | C6X | H4X | 180.0° | 95.9° |
| C7X | C3X | C6X | H3X | 60.0° | 24.0° |
| C7X | C3X | C6X | H2X | 60.0° | 144.1° |
| C3X | C7X | H5X | H6X | 116.3° | 118.7° |
| C8X | C4X | N1X | H1X | 115.3° | 116.4° |
| C4X | C8X | C5X | H7X | 110.3° | 114.4° |
| C8X | C4X | N1X | C5X | 9.4° | 10.0° |
| C8X | C4X | N1X | C2X | 161.6° | 162.8° |
| C4X | C8X | C5X | O3X | 171.2° | 170.2° |
| C4X | C8X | N2X | H8X | 72.2° | 25.0° |
| C4X | N1X | C2X | C3X | 4.8° | 19.2° |
| C4X | N1X | C5X | C2X | 148.2° | 171.3° |
| C4X | N1X | C5X | O3X | 170.7° | 170.0° |
| C4X | N1X | C2X | C1X | 175.2° | 160.4° |
| N1X | C4X | C8X | H7X | 102.2° | 123.3° |
| C8X | C5X | N1X | O3X | 179.8° | 180.0° |
| C8X | C5X | N1X | C2X | 157.7° | 161.3° |
| C5X | C8X | C4X | H1X | 125.2° | 108.0° |
| C5X | C8X | N2X | H8X | 27.0° | 72.2° |
| C6X | C3X | C2X | N1X | 146.8° | 177.8° |
| C6X | C3X | C2X | C1X | 33.1° | 2.5° |
| C3X | C6X | H4X | H3X | 120.0° | 120.0° |
| C3X | C6X | H4X | H2X | 120.0° | 120.0° |
| C3X | C6X | H3X | H2X | 120.0° | 120.0° |
| C6X | C3X | C7X | H5X | 51.8° | 39.3° |
| C6X | C3X | C7X | H6X | 65.8° | 79.4° |
| C3X | C2X | N1X | C5X | 145.2° | 149.9° |
| C3X | C2X | N1X | C1X | 180.0° | 179.7° |
| C3X | C2X | C1X | O1X | 37.4° | 6.9° |
| C3X | C2X | C1X | O2X | 142.5° | 172.8° |
| C2X | C3X | C6X | H4X | 1.6° | 84.1° |
| C2X | C3X | C6X | H3X | 118.4° | 156.0° |
| C2X | C3X | C6X | H2X | 121.6° | 35.9° |
| C2X | C3X | C7X | H5X | 126.6° | 140.7° |
| C2X | C3X | C7X | H6X | 115.8° | 100.7° |
| C5X | N1X | C2X | C1X | 34.8° | 30.4° |
| C5X | N1X | C4X | H1X | 124.7° | 106.3° |
| N1X | C5X | C8X | H7X | 101.3° | 124.3° |
| C2X | N1X | C5X | O3X | 22.5° | 18.8° |
| N1X | C2X | C1X | O1X | 142.6° | 172.8° |
| N1X | C2X | C1X | O2X | 37.5° | 7.5° |
| C2X | N1X | C4X | H1X | 83.1° | 80.8° |
| O3X | C5X | C8X | H7X | 78.5° | 55.7° |
| C2X | C1X | O1X | O2X | 179.9° | 179.7° |
| C2X | C1X | O2X | H3 | 179.9° | 179.7° |
| O1X | C1X | O2X | H3 | 0.0° | 0.0° |
| H1X | C4X | C8X | H7X | 14.6° | 6.4° |
| H4X | C6X | H3X | H2X | 120.0° | 120.0° |
| H7X | C8X | N2X | H8X | 156.8° | 156.4° |
| H10X | N3X | C10X | H9X | 59.4° | 56.0° |
| H11X | N3X | C10X | H9X | 60.7° | 179.9° |
| H12X | C12X | C14X | H14X | 0.1° | 0.1° |
| H13X | C13X | C15X | H15X | 0.1° | 0.0° |
