A1PR9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C9 | sing | 1.51Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| C9 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.38Å | 1.40Å | |
| C7 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C3 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 119.2° | 120.0° |
| C15 | C14 | C13 | 121.2° | 120.0° |
| C14 | C15 | H17 | 120.4° | 120.1° |
| C15 | C14 | H16 | 119.4° | 120.0° |
| C15 | C16 | C11 | 120.6° | 120.0° |
| C15 | C16 | H18 | 119.7° | 120.0° |
| C16 | C15 | H17 | 120.4° | 120.0° |
| C14 | C13 | C12 | 119.4° | 120.0° |
| C14 | C13 | H15 | 120.3° | 120.0° |
| C13 | C14 | H16 | 119.4° | 120.0° |
| C16 | C11 | C12 | 118.7° | 120.0° |
| C16 | C11 | C9 | 120.3° | 120.0° |
| C11 | C16 | H18 | 119.7° | 120.0° |
| C13 | C12 | C11 | 120.9° | 120.0° |
| C12 | C13 | H15 | 120.3° | 119.9° |
| C13 | C12 | H14 | 119.6° | 120.1° |
| C12 | C11 | C9 | 121.0° | 120.0° |
| C11 | C12 | H14 | 119.6° | 119.9° |
| C11 | C9 | C10 | 111.0° | 109.5° |
| C11 | C9 | O1 | 109.5° | 109.5° |
| C11 | C9 | C2 | 108.8° | 109.5° |
| C10 | C9 | O1 | 107.7° | 109.4° |
| C10 | C9 | C2 | 113.9° | 109.4° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| O1 | C9 | C2 | 105.8° | 109.5° |
| C9 | O1 | H13 | 109.5° | 114.0° |
| C9 | C2 | C1 | 114.9° | 109.4° |
| C9 | C2 | N1 | 109.2° | 109.5° |
| C9 | C2 | H4 | 107.3° | 109.5° |
| C1 | C2 | N1 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.4° | 109.5° |
| C2 | N1 | C3 | 124.2° | 120.0° |
| N1 | C2 | H4 | 108.4° | 109.5° |
| C2 | N1 | H5 | 105.7° | 120.0° |
| N1 | C3 | C8 | 120.7° | 120.9° |
| N1 | C3 | N2 | 120.1° | 120.9° |
| C3 | N1 | H5 | 105.7° | 120.0° |
| C8 | C7 | C6 | 106.9° | 106.8° |
| C7 | C8 | C3 | 137.2° | 135.1° |
| C7 | C8 | C5 | 107.6° | 106.2° |
| C8 | C7 | H9 | 126.6° | 126.6° |
| C7 | C6 | N4 | 108.8° | 109.8° |
| C7 | C6 | H8 | 125.6° | 125.1° |
| C6 | C7 | H9 | 126.5° | 126.6° |
| C8 | C3 | N2 | 119.3° | 118.3° |
| C3 | C8 | C5 | 115.2° | 118.7° |
| C3 | N2 | C4 | 119.2° | 121.1° |
| C8 | C5 | N4 | 106.5° | 107.1° |
| C8 | C5 | N3 | 125.9° | 118.5° |
| N2 | C4 | N3 | 128.0° | 122.7° |
| N2 | C4 | H6 | 116.0° | 118.6° |
| C6 | N4 | C5 | 110.2° | 110.1° |
| N4 | C6 | H8 | 125.6° | 125.1° |
| C6 | N4 | H7 | 124.9° | 125.0° |
| N4 | C5 | N3 | 127.6° | 134.4° |
| C5 | N4 | H7 | 124.9° | 125.0° |
| C5 | N3 | C4 | 112.5° | 120.7° |
| N3 | C4 | H6 | 116.0° | 118.7° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H12 | C10 | H10 | 109.5° | 109.4° |
| H12 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H17 | 180.0° | 180.0° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.4° | 0.2° |
| C15 | C14 | C13 | C12 | 0.4° | 0.0° |
| C15 | C14 | C13 | H15 | 179.6° | 179.8° |
| C14 | C15 | C16 | H18 | 179.6° | 179.8° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C15 | C16 | C11 | H18 | 180.0° | 179.5° |
| C15 | C16 | C11 | C12 | 0.0° | 0.5° |
| C15 | C16 | C11 | C9 | 179.4° | 180.0° |
| C16 | C15 | C14 | H16 | 179.4° | 180.0° |
| C14 | C13 | C12 | H15 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C13 | C14 | C15 | H17 | 179.4° | 180.0° |
| C14 | C13 | C12 | H14 | 180.0° | 179.8° |
| C16 | C11 | C12 | C13 | 0.1° | 0.6° |
| C16 | C11 | C12 | C9 | 179.4° | 179.5° |
| C16 | C11 | C9 | C10 | 48.1° | 90.0° |
| C16 | C11 | C9 | O1 | 166.8° | 30.0° |
| C16 | C11 | C9 | C2 | 78.1° | 150.0° |
| C11 | C16 | C15 | H17 | 179.6° | 179.8° |
| C16 | C11 | C12 | H14 | 179.8° | 179.5° |
| C13 | C12 | C11 | H14 | 180.0° | 179.9° |
| C13 | C12 | C11 | C9 | 179.5° | 180.0° |
| C12 | C13 | C14 | H16 | 179.6° | 180.0° |
| C12 | C11 | C9 | C10 | 132.5° | 89.4° |
| C12 | C11 | C9 | O1 | 13.8° | 150.6° |
| C12 | C11 | C9 | C2 | 101.3° | 30.5° |
| C11 | C12 | C13 | H15 | 179.9° | 179.9° |
| C12 | C11 | C16 | H18 | 180.0° | 180.0° |
| C11 | C9 | C10 | O1 | 119.8° | 120.0° |
| C11 | C9 | C10 | C2 | 123.2° | 120.0° |
| C11 | C9 | O1 | C2 | 117.1° | 120.1° |
| C11 | C9 | C2 | C1 | 66.9° | 60.0° |
| C11 | C9 | C2 | N1 | 56.4° | 180.0° |
| C9 | C11 | C16 | H18 | 0.6° | 0.5° |
| C9 | C11 | C12 | H14 | 0.4° | 0.1° |
| C11 | C9 | C10 | H12 | 180.0° | 60.0° |
| C11 | C9 | C10 | H10 | 60.0° | 180.0° |
| C11 | C9 | C10 | H11 | 60.0° | 60.0° |
| C11 | C9 | C2 | H4 | 173.7° | 60.0° |
| C11 | C9 | O1 | H13 | 180.0° | 60.0° |
| C10 | C9 | O1 | C2 | 122.2° | 120.0° |
| C10 | C9 | C2 | C1 | 57.5° | 180.0° |
| C10 | C9 | C2 | N1 | 179.2° | 60.0° |
| C9 | C10 | H12 | H10 | 120.0° | 120.0° |
| C9 | C10 | H12 | H11 | 120.0° | 120.1° |
| C9 | C10 | H10 | H11 | 120.0° | 120.0° |
| C10 | C9 | C2 | H4 | 61.9° | 60.0° |
| C10 | C9 | O1 | H13 | 59.3° | 180.0° |
| O1 | C9 | C2 | C1 | 175.6° | 60.1° |
| O1 | C9 | C2 | N1 | 61.1° | 59.9° |
| O1 | C9 | C10 | H12 | 60.2° | 60.0° |
| O1 | C9 | C10 | H10 | 179.8° | 60.0° |
| O1 | C9 | C10 | H11 | 59.8° | 179.9° |
| O1 | C9 | C2 | H4 | 56.2° | 180.0° |
| C9 | C2 | C1 | N1 | 123.2° | 120.0° |
| C9 | C2 | C1 | H4 | 119.3° | 120.0° |
| C9 | C2 | N1 | H4 | 116.6° | 120.0° |
| C9 | C2 | N1 | C3 | 102.7° | 155.0° |
| C9 | C2 | C1 | H3 | 180.0° | 60.0° |
| C9 | C2 | C1 | H1 | 60.0° | 60.0° |
| C9 | C2 | C1 | H2 | 60.0° | 179.9° |
| C2 | C9 | C10 | H12 | 56.8° | 179.9° |
| C2 | C9 | C10 | H10 | 63.2° | 60.0° |
| C2 | C9 | C10 | H11 | 176.8° | 60.0° |
| C9 | C2 | N1 | H5 | 19.3° | 25.0° |
| C2 | C9 | O1 | H13 | 62.9° | 60.0° |
| C1 | C2 | N1 | H4 | 116.9° | 120.0° |
| C1 | C2 | N1 | C3 | 130.8° | 85.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | N1 | H5 | 107.2° | 95.0° |
| C2 | N1 | C3 | H5 | 122.0° | 179.9° |
| C2 | N1 | C3 | C8 | 168.3° | 180.0° |
| C2 | N1 | C3 | N2 | 12.5° | 0.2° |
| N1 | C2 | C1 | H3 | 56.8° | 60.0° |
| N1 | C2 | C1 | H1 | 63.2° | 180.0° |
| N1 | C2 | C1 | H2 | 176.8° | 60.0° |
| N1 | C3 | C8 | C7 | 0.6° | 0.3° |
| N1 | C3 | C8 | N2 | 179.3° | 179.8° |
| N1 | C3 | C8 | C5 | 179.4° | 179.8° |
| N1 | C3 | N2 | C4 | 179.3° | 179.8° |
| C3 | N1 | C2 | H4 | 13.9° | 35.0° |
| C8 | C7 | C6 | H9 | 180.0° | 180.0° |
| C7 | C8 | C3 | C5 | 180.0° | 179.9° |
| C7 | C8 | C3 | N2 | 179.9° | 180.0° |
| C8 | C7 | C6 | N4 | 0.8° | 0.0° |
| C7 | C8 | C5 | N4 | 0.5° | 0.1° |
| C7 | C8 | C5 | N3 | 179.5° | 180.0° |
| C8 | C7 | C6 | H8 | 179.2° | 179.9° |
| C6 | C7 | C8 | C3 | 179.8° | 180.0° |
| C6 | C7 | C8 | C5 | 0.2° | 0.0° |
| C7 | C6 | N4 | H8 | 180.0° | 179.9° |
| C7 | C6 | N4 | C5 | 1.2° | 0.0° |
| C7 | C6 | N4 | H7 | 178.8° | 180.0° |
| C8 | C3 | N2 | C4 | 0.0° | 0.0° |
| C3 | C8 | C5 | N4 | 179.5° | 180.0° |
| C3 | C8 | C5 | N3 | 0.5° | 0.0° |
| C3 | C8 | C7 | H9 | 0.2° | 0.0° |
| C8 | C3 | N1 | H5 | 46.2° | 0.0° |
| N2 | C3 | C8 | C5 | 0.2° | 0.0° |
| C3 | N2 | C4 | N3 | 0.2° | 0.0° |
| C3 | N2 | C4 | H6 | 179.8° | 180.0° |
| N2 | C3 | N1 | H5 | 134.5° | 179.7° |
| C8 | C5 | N4 | C6 | 1.0° | 0.1° |
| C8 | C5 | N4 | N3 | 179.0° | 180.0° |
| C8 | C5 | N3 | C4 | 0.6° | 0.0° |
| C5 | C8 | C7 | H9 | 179.8° | 179.9° |
| C8 | C5 | N4 | H7 | 179.0° | 180.0° |
| N2 | C4 | N3 | C5 | 0.5° | 0.0° |
| N2 | C4 | N3 | H6 | 180.0° | 180.0° |
| C6 | N4 | C5 | H7 | 180.0° | 180.0° |
| C6 | N4 | C5 | N3 | 180.0° | 180.0° |
| N4 | C6 | C7 | H9 | 179.2° | 180.0° |
| N4 | C5 | N3 | C4 | 179.4° | 180.0° |
| C5 | N4 | C6 | H8 | 178.8° | 180.0° |
| C5 | N3 | C4 | H6 | 179.5° | 180.0° |
| N3 | C5 | N4 | H7 | 0.0° | 0.0° |
| H15 | C13 | C12 | H14 | 0.0° | 0.0° |
| H15 | C13 | C14 | H16 | 0.4° | 0.2° |
| H18 | C16 | C15 | H17 | 0.4° | 0.2° |
| H17 | C15 | C14 | H16 | 0.6° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 60.7° | 179.9° |
| H1 | C1 | C2 | H4 | 179.3° | 60.0° |
| H2 | C1 | C2 | H4 | 59.3° | 60.0° |
| H12 | C10 | H10 | H11 | 120.0° | 120.0° |
| H4 | C2 | N1 | H5 | 135.9° | 145.0° |
| H8 | C6 | C7 | H9 | 0.8° | 0.1° |
| H8 | C6 | N4 | H7 | 1.1° | 0.1° |
