A1PRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.57Å | 1.54Å | |
| C14 | C10 | sing | 1.57Å | 1.53Å | |
| C13 | C12 | sing | 1.56Å | 1.52Å | |
| C13 | C1 | sing | 1.56Å | 1.56Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C12 | C11 | sing | 1.55Å | 1.33Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C9 | sing | 1.55Å | 1.56Å | |
| C10 | C11 | sing | 1.56Å | 1.51Å | |
| C10 | C9 | sing | 1.56Å | 1.55Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.38Å | 1.40Å | |
| C3 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.38Å | Aromatic |
| C8 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C10 | 93.4° | 96.1° |
| C14 | C13 | C12 | 99.0° | 100.6° |
| C14 | C13 | C1 | 100.6° | 100.7° |
| C14 | C13 | H14 | 115.4° | 116.9° |
| C13 | C14 | H15 | 113.3° | 112.0° |
| C13 | C14 | H16 | 113.3° | 112.0° |
| C14 | C10 | C11 | 100.8° | 100.7° |
| C14 | C10 | C9 | 99.7° | 100.6° |
| C14 | C10 | H11 | 115.6° | 116.9° |
| C10 | C14 | H15 | 113.3° | 112.1° |
| C10 | C14 | H16 | 113.3° | 112.0° |
| C12 | C13 | C1 | 109.1° | 104.5° |
| C13 | C12 | C11 | 107.3° | 104.7° |
| C12 | C13 | H14 | 115.8° | 115.9° |
| C13 | C12 | H18 | 110.0° | 110.4° |
| C13 | C12 | H13 | 110.0° | 110.4° |
| C13 | C1 | O1 | 109.8° | 110.4° |
| C13 | C1 | C2 | 115.9° | 110.4° |
| C13 | C1 | C9 | 101.8° | 104.6° |
| C1 | C13 | H14 | 115.0° | 115.9° |
| O1 | C1 | C2 | 107.6° | 110.4° |
| O1 | C1 | C9 | 108.5° | 110.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C12 | C11 | C10 | 107.1° | 104.6° |
| C12 | C11 | H17 | 110.0° | 110.4° |
| C12 | C11 | H12 | 110.1° | 110.4° |
| C11 | C12 | H18 | 110.0° | 110.4° |
| C11 | C12 | H13 | 110.0° | 110.4° |
| C2 | C1 | C9 | 113.0° | 110.4° |
| C1 | C2 | N1 | 112.5° | 109.4° |
| C1 | C2 | H3 | 108.7° | 109.4° |
| C1 | C2 | H2 | 108.7° | 109.5° |
| C1 | C9 | C10 | 103.1° | 104.6° |
| C1 | C9 | H10 | 111.1° | 110.4° |
| C1 | C9 | H9 | 111.0° | 110.4° |
| C11 | C10 | C9 | 107.4° | 104.5° |
| C10 | C11 | H17 | 110.1° | 110.4° |
| C10 | C11 | H12 | 110.0° | 110.5° |
| C11 | C10 | H11 | 115.9° | 115.9° |
| C9 | C10 | H11 | 115.3° | 115.9° |
| C10 | C9 | H10 | 111.1° | 110.4° |
| C10 | C9 | H9 | 111.0° | 110.4° |
| C2 | N1 | C3 | 122.2° | 119.9° |
| N1 | C2 | H3 | 108.7° | 109.5° |
| N1 | C2 | H2 | 108.7° | 109.5° |
| C2 | N1 | H4 | 106.2° | 120.0° |
| N1 | C3 | N2 | 120.1° | 120.9° |
| N1 | C3 | C8 | 120.9° | 120.8° |
| C3 | N1 | H4 | 106.2° | 120.1° |
| N2 | C3 | C8 | 119.0° | 118.3° |
| C3 | N2 | C4 | 119.0° | 121.1° |
| C3 | C8 | C7 | 137.1° | 135.2° |
| C3 | C8 | C5 | 115.4° | 118.6° |
| N2 | C4 | N3 | 128.8° | 122.7° |
| N2 | C4 | H5 | 115.6° | 118.7° |
| C8 | C7 | C6 | 107.0° | 106.9° |
| C7 | C8 | C5 | 107.5° | 106.2° |
| C8 | C7 | H8 | 126.5° | 126.6° |
| C7 | C6 | N4 | 108.8° | 109.8° |
| C7 | C6 | H7 | 125.6° | 125.2° |
| C6 | C7 | H8 | 126.5° | 126.5° |
| C8 | C5 | N3 | 126.0° | 118.6° |
| C8 | C5 | N4 | 106.5° | 107.2° |
| C4 | N3 | C5 | 111.8° | 120.7° |
| N3 | C4 | H5 | 115.6° | 118.7° |
| C6 | N4 | C5 | 110.2° | 110.0° |
| N4 | C6 | H7 | 125.6° | 125.1° |
| C6 | N4 | H6 | 124.9° | 125.0° |
| N3 | C5 | N4 | 127.5° | 134.3° |
| C5 | N4 | H6 | 124.9° | 125.0° |
| H17 | C11 | H12 | 109.5° | 110.4° |
| H18 | C12 | H13 | 109.5° | 110.4° |
| H15 | C14 | H16 | 109.5° | 111.7° |
| H3 | C2 | H2 | 109.5° | 109.5° |
| H10 | C9 | H9 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C10 | H15 | 117.2° | 116.7° |
| C13 | C14 | C10 | H16 | 117.2° | 116.8° |
| C14 | C13 | C12 | C1 | 104.6° | 104.1° |
| C14 | C13 | C12 | H14 | 123.9° | 127.1° |
| C14 | C13 | C1 | H14 | 124.6° | 127.1° |
| C14 | C13 | C1 | O1 | 79.1° | 85.1° |
| C14 | C13 | C12 | C11 | 38.2° | 33.8° |
| C14 | C13 | C1 | C2 | 158.7° | 152.5° |
| C14 | C13 | C1 | C9 | 35.7° | 33.8° |
| C13 | C14 | C10 | C11 | 50.1° | 53.6° |
| C13 | C14 | C10 | C9 | 59.8° | 53.6° |
| C14 | C13 | C12 | H18 | 81.5° | 85.0° |
| C14 | C13 | C12 | H13 | 157.8° | 152.6° |
| C13 | C14 | C10 | H11 | 175.9° | 180.0° |
| C13 | C14 | H15 | H16 | 127.6° | 126.7° |
| C10 | C14 | C13 | C12 | 52.5° | 53.6° |
| C10 | C14 | C13 | C1 | 59.0° | 53.6° |
| C14 | C10 | C11 | C12 | 30.0° | 33.8° |
| C14 | C10 | C9 | C1 | 38.7° | 33.8° |
| C14 | C10 | C11 | C9 | 103.8° | 104.1° |
| C14 | C10 | C11 | H11 | 125.5° | 127.1° |
| C14 | C10 | C9 | H11 | 124.5° | 127.1° |
| C10 | C14 | C13 | H14 | 176.7° | 180.0° |
| C14 | C10 | C11 | H17 | 89.6° | 85.0° |
| C14 | C10 | C11 | H12 | 149.7° | 152.6° |
| C10 | C14 | H15 | H16 | 127.6° | 126.7° |
| C14 | C10 | C9 | H10 | 157.7° | 152.6° |
| C14 | C10 | C9 | H9 | 80.2° | 85.0° |
| C12 | C13 | C1 | H14 | 132.0° | 128.8° |
| C12 | C13 | C1 | O1 | 177.5° | 170.8° |
| C13 | C12 | C11 | H18 | 119.7° | 118.8° |
| C13 | C12 | C11 | H13 | 119.7° | 118.8° |
| C12 | C13 | C1 | C2 | 55.3° | 48.5° |
| C12 | C13 | C1 | C9 | 67.7° | 70.3° |
| C13 | C12 | C11 | C10 | 5.1° | 0.0° |
| C13 | C12 | C11 | H17 | 124.7° | 118.8° |
| C13 | C12 | C11 | H12 | 114.5° | 118.9° |
| C13 | C12 | H18 | H13 | 121.0° | 122.4° |
| C12 | C13 | C14 | H15 | 169.7° | 170.3° |
| C12 | C13 | C14 | H16 | 64.7° | 63.2° |
| C13 | C1 | O1 | C2 | 126.9° | 122.3° |
| C13 | C1 | O1 | C9 | 110.4° | 115.3° |
| C1 | C13 | C12 | C11 | 66.4° | 70.3° |
| C13 | C1 | C2 | C9 | 116.9° | 115.2° |
| C13 | C1 | C9 | C10 | 1.8° | 0.0° |
| C13 | C1 | C2 | N1 | 179.2° | 54.2° |
| C1 | C13 | C12 | H18 | 174.0° | 170.9° |
| C1 | C13 | C12 | H13 | 53.3° | 48.5° |
| C1 | C13 | C14 | H15 | 58.2° | 63.2° |
| C1 | C13 | C14 | H16 | 176.2° | 170.3° |
| C13 | C1 | C2 | H3 | 60.3° | 174.2° |
| C13 | C1 | C2 | H2 | 58.8° | 65.8° |
| C13 | C1 | C9 | H10 | 120.8° | 118.8° |
| C13 | C1 | C9 | H9 | 117.1° | 118.8° |
| C13 | C1 | O1 | H1 | 180.0° | 180.0° |
| O1 | C1 | C2 | C9 | 119.8° | 122.5° |
| O1 | C1 | C9 | C10 | 117.6° | 118.8° |
| O1 | C1 | C2 | N1 | 55.9° | 68.1° |
| O1 | C1 | C13 | H14 | 45.5° | 42.0° |
| O1 | C1 | C2 | H3 | 176.4° | 51.9° |
| O1 | C1 | C2 | H2 | 64.5° | 171.9° |
| O1 | C1 | C9 | H10 | 123.4° | 122.4° |
| O1 | C1 | C9 | H9 | 1.4° | 0.0° |
| C12 | C11 | C10 | H17 | 119.6° | 118.8° |
| C12 | C11 | C10 | H12 | 119.6° | 118.8° |
| C12 | C11 | C10 | C9 | 73.8° | 70.3° |
| C11 | C12 | C13 | H14 | 162.1° | 160.8° |
| C12 | C11 | H17 | H12 | 121.1° | 122.3° |
| C11 | C12 | H18 | H13 | 121.0° | 122.3° |
| C12 | C11 | C10 | H11 | 155.6° | 160.9° |
| C2 | C1 | C9 | C10 | 123.2° | 118.8° |
| C1 | C2 | N1 | H3 | 120.4° | 119.9° |
| C1 | C2 | N1 | H2 | 120.4° | 120.0° |
| C1 | C2 | N1 | C3 | 107.9° | 180.0° |
| C2 | C1 | C13 | H14 | 76.7° | 80.3° |
| C1 | C2 | H3 | H2 | 118.6° | 120.0° |
| C2 | C1 | C9 | H10 | 4.2° | 0.0° |
| C2 | C1 | C9 | H9 | 117.9° | 122.4° |
| C1 | C2 | N1 | H4 | 130.3° | 0.1° |
| C2 | C1 | O1 | H1 | 53.1° | 57.7° |
| C1 | C9 | C10 | C11 | 65.9° | 70.3° |
| C1 | C9 | C10 | H10 | 119.0° | 118.8° |
| C1 | C9 | C10 | H9 | 119.0° | 118.8° |
| C9 | C1 | C2 | N1 | 63.9° | 169.5° |
| C9 | C1 | C13 | H14 | 160.3° | 160.9° |
| C1 | C9 | C10 | H11 | 163.2° | 160.9° |
| C9 | C1 | C2 | H3 | 56.6° | 70.6° |
| C9 | C1 | C2 | H2 | 175.7° | 49.4° |
| C1 | C9 | H10 | H9 | 123.0° | 122.4° |
| C9 | C1 | O1 | H1 | 69.5° | 64.7° |
| C11 | C10 | C9 | H11 | 130.9° | 128.8° |
| C10 | C11 | H17 | H12 | 121.1° | 122.5° |
| C10 | C11 | C12 | H18 | 114.6° | 118.8° |
| C10 | C11 | C12 | H13 | 124.8° | 118.8° |
| C11 | C10 | C14 | H15 | 167.4° | 170.3° |
| C11 | C10 | C14 | H16 | 67.1° | 63.2° |
| C11 | C10 | C9 | H10 | 53.1° | 48.5° |
| C11 | C10 | C9 | H9 | 175.2° | 170.9° |
| C9 | C10 | C11 | H17 | 166.6° | 170.9° |
| C9 | C10 | C11 | H12 | 45.8° | 48.5° |
| C9 | C10 | C14 | H15 | 57.4° | 63.2° |
| C9 | C10 | C14 | H16 | 177.1° | 170.3° |
| C10 | C9 | H10 | H9 | 123.0° | 122.4° |
| C2 | N1 | C3 | H4 | 121.8° | 179.9° |
| C2 | N1 | C3 | N2 | 3.5° | 0.0° |
| C2 | N1 | C3 | C8 | 176.8° | 179.7° |
| N1 | C2 | H3 | H2 | 118.6° | 120.1° |
| N1 | C3 | N2 | C8 | 179.7° | 179.7° |
| N1 | C3 | N2 | C4 | 179.9° | 179.7° |
| N1 | C3 | C8 | C7 | 0.5° | 0.3° |
| N1 | C3 | C8 | C5 | 179.8° | 179.7° |
| C3 | N1 | C2 | H3 | 12.5° | 60.1° |
| C3 | N1 | C2 | H2 | 131.7° | 60.0° |
| N2 | C3 | C8 | C7 | 179.2° | 180.0° |
| N2 | C3 | C8 | C5 | 0.1° | 0.0° |
| C3 | N2 | C4 | N3 | 0.4° | 0.0° |
| C3 | N2 | C4 | H5 | 179.6° | 180.0° |
| N2 | C3 | N1 | H4 | 118.3° | 180.0° |
| C8 | C3 | N2 | C4 | 0.4° | 0.0° |
| C3 | C8 | C7 | C5 | 179.4° | 179.9° |
| C3 | C8 | C7 | C6 | 179.7° | 180.0° |
| C3 | C8 | C5 | N3 | 0.2° | 0.0° |
| C3 | C8 | C5 | N4 | 179.9° | 179.9° |
| C3 | C8 | C7 | H8 | 0.2° | 0.0° |
| C8 | C3 | N1 | H4 | 61.5° | 0.3° |
| N2 | C4 | N3 | H5 | 180.0° | 180.0° |
| N2 | C4 | N3 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | N4 | 0.2° | 0.1° |
| C7 | C8 | C5 | N3 | 179.7° | 180.0° |
| C7 | C8 | C5 | N4 | 0.4° | 0.0° |
| C8 | C7 | C6 | H7 | 179.8° | 180.0° |
| C6 | C7 | C8 | C5 | 0.4° | 0.0° |
| C7 | C6 | N4 | H7 | 180.0° | 179.9° |
| C7 | C6 | N4 | C5 | 0.0° | 0.1° |
| C7 | C6 | N4 | H6 | 180.0° | 180.0° |
| C8 | C5 | N3 | C4 | 0.2° | 0.0° |
| C8 | C5 | N4 | C6 | 0.2° | 0.1° |
| C8 | C5 | N3 | N4 | 179.9° | 179.9° |
| C5 | C8 | C7 | H8 | 179.6° | 180.0° |
| C8 | C5 | N4 | H6 | 179.8° | 180.0° |
| C4 | N3 | C5 | N4 | 179.9° | 179.9° |
| C6 | N4 | C5 | N3 | 179.9° | 180.0° |
| C6 | N4 | C5 | H6 | 180.0° | 179.9° |
| N4 | C6 | C7 | H8 | 179.8° | 179.9° |
| C5 | N3 | C4 | H5 | 179.9° | 180.0° |
| N3 | C5 | N4 | H6 | 0.1° | 0.1° |
| C5 | N4 | C6 | H7 | 180.0° | 180.0° |
| H14 | C13 | C12 | H18 | 42.4° | 42.1° |
| H14 | C13 | C12 | H13 | 78.3° | 80.3° |
| H14 | C13 | C14 | H15 | 66.1° | 63.3° |
| H14 | C13 | C14 | H16 | 59.4° | 63.2° |
| H17 | C11 | C12 | H18 | 5.1° | 0.0° |
| H17 | C11 | C12 | H13 | 115.6° | 122.4° |
| H17 | C11 | C10 | H11 | 36.0° | 42.0° |
| H12 | C11 | C12 | H18 | 125.8° | 122.3° |
| H12 | C11 | C12 | H13 | 5.2° | 0.0° |
| H12 | C11 | C10 | H11 | 84.8° | 80.4° |
| H11 | C10 | C14 | H15 | 66.9° | 63.3° |
| H11 | C10 | C14 | H16 | 58.6° | 63.2° |
| H11 | C10 | C9 | H10 | 77.8° | 80.3° |
| H11 | C10 | C9 | H9 | 44.3° | 42.0° |
| H3 | C2 | N1 | H4 | 109.2° | 120.0° |
| H2 | C2 | N1 | H4 | 9.9° | 119.9° |
| H7 | C6 | C7 | H8 | 0.2° | 0.0° |
| H7 | C6 | N4 | H6 | 0.0° | 0.1° |
