A1PRK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C11 | C16 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C10 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C3 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C4 | sing | 1.38Å | 1.39Å | |
| C4 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.37Å | Aromatic |
| C9 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 116.9° | 109.4° |
| C12 | C13 | C14 | 115.9° | 109.5° |
| C12 | C13 | H17 | 107.9° | 109.5° |
| C12 | C13 | H18 | 107.9° | 109.5° |
| C13 | C12 | H16 | 107.6° | 109.5° |
| C13 | C12 | H15 | 107.6° | 109.5° |
| C12 | C11 | C16 | 113.8° | 109.5° |
| C12 | C11 | C10 | 109.1° | 109.5° |
| C12 | C11 | H14 | 107.4° | 109.5° |
| C11 | C12 | H16 | 107.6° | 109.5° |
| C11 | C12 | H15 | 107.6° | 109.5° |
| C13 | C14 | C15 | 113.9° | 109.4° |
| C14 | C13 | H17 | 107.8° | 109.5° |
| C14 | C13 | H18 | 107.8° | 109.4° |
| C13 | C14 | H20 | 108.3° | 109.4° |
| C13 | C14 | H19 | 108.3° | 109.5° |
| C14 | C15 | C16 | 113.0° | 109.5° |
| C14 | C15 | H21 | 108.6° | 109.5° |
| C14 | C15 | H22 | 108.6° | 109.5° |
| C15 | C14 | H20 | 108.4° | 109.5° |
| C15 | C14 | H19 | 108.3° | 109.5° |
| C16 | C11 | C10 | 111.4° | 109.4° |
| C11 | C16 | C15 | 113.0° | 109.5° |
| C11 | C16 | H23 | 108.6° | 109.5° |
| C11 | C16 | H24 | 108.6° | 109.5° |
| C16 | C11 | H14 | 107.5° | 109.5° |
| C11 | C10 | C2 | 118.6° | 109.4° |
| C10 | C11 | H14 | 107.4° | 109.4° |
| C11 | C10 | H12 | 107.1° | 109.5° |
| C11 | C10 | H13 | 107.1° | 109.4° |
| C15 | C16 | H23 | 108.6° | 109.5° |
| C15 | C16 | H24 | 108.6° | 109.5° |
| C16 | C15 | H21 | 108.6° | 109.5° |
| C16 | C15 | H22 | 108.6° | 109.5° |
| C1 | C2 | C10 | 109.2° | 109.5° |
| C1 | C2 | C3 | 110.8° | 109.5° |
| C1 | C2 | O1 | 107.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C10 | C2 | C3 | 112.6° | 109.4° |
| C10 | C2 | O1 | 106.2° | 109.5° |
| C2 | C10 | H12 | 107.1° | 109.5° |
| C2 | C10 | H13 | 107.1° | 109.5° |
| C3 | C2 | O1 | 110.2° | 109.5° |
| C2 | C3 | N1 | 114.9° | 109.5° |
| C2 | C3 | H5 | 108.1° | 109.4° |
| C2 | C3 | H6 | 108.1° | 109.5° |
| C2 | O1 | H4 | 109.5° | 114.0° |
| C3 | N1 | C4 | 120.1° | 120.0° |
| N1 | C3 | H5 | 108.1° | 109.5° |
| N1 | C3 | H6 | 108.1° | 109.5° |
| C3 | N1 | H7 | 106.7° | 120.0° |
| N1 | C4 | C9 | 122.2° | 120.8° |
| N1 | C4 | N2 | 118.5° | 120.9° |
| C4 | N1 | H7 | 106.8° | 120.0° |
| C9 | C4 | N2 | 119.3° | 118.3° |
| C4 | C9 | C8 | 137.4° | 135.2° |
| C4 | C9 | C6 | 114.9° | 118.6° |
| C4 | N2 | C5 | 119.4° | 121.1° |
| C9 | C8 | C7 | 106.5° | 106.8° |
| C8 | C9 | C6 | 107.7° | 106.2° |
| C9 | C8 | H11 | 126.7° | 126.6° |
| C8 | C7 | N4 | 109.4° | 109.8° |
| C8 | C7 | H10 | 125.3° | 125.1° |
| C7 | C8 | H11 | 126.8° | 126.5° |
| C9 | C6 | N4 | 106.7° | 107.1° |
| C9 | C6 | N3 | 126.3° | 118.6° |
| N2 | C5 | N3 | 128.0° | 122.7° |
| N2 | C5 | H8 | 116.0° | 118.6° |
| C7 | N4 | C6 | 109.8° | 110.0° |
| N4 | C7 | H10 | 125.3° | 125.1° |
| C7 | N4 | H9 | 125.1° | 125.0° |
| N4 | C6 | N3 | 127.0° | 134.3° |
| C6 | N4 | H9 | 125.1° | 125.0° |
| C6 | N3 | C5 | 112.1° | 120.7° |
| N3 | C5 | H8 | 116.0° | 118.7° |
| H17 | C13 | H18 | 109.5° | 109.4° |
| H23 | C16 | H24 | 109.5° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.4° |
| H16 | C12 | H15 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H20 | C14 | H19 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H16 | 121.1° | 120.0° |
| C13 | C12 | C11 | H15 | 121.1° | 120.0° |
| C12 | C13 | C14 | H17 | 121.0° | 120.1° |
| C12 | C13 | C14 | H18 | 120.9° | 120.0° |
| C12 | C13 | C14 | C15 | 40.7° | 60.0° |
| C13 | C12 | C11 | C16 | 38.2° | 60.0° |
| C13 | C12 | C11 | C10 | 86.9° | 180.0° |
| C12 | C13 | H17 | H18 | 117.1° | 120.0° |
| C13 | C12 | C11 | H14 | 157.0° | 60.0° |
| C13 | C12 | H16 | H15 | 116.6° | 120.0° |
| C12 | C13 | C14 | H20 | 79.9° | 180.0° |
| C12 | C13 | C14 | H19 | 161.3° | 60.0° |
| C11 | C12 | C13 | C14 | 35.0° | 60.0° |
| C12 | C11 | C16 | C10 | 123.9° | 120.0° |
| C12 | C11 | C16 | H14 | 118.7° | 120.1° |
| C12 | C11 | C10 | H14 | 116.1° | 120.0° |
| C12 | C11 | C16 | C15 | 47.4° | 60.0° |
| C12 | C11 | C10 | C2 | 103.9° | 66.8° |
| C11 | C12 | C13 | H17 | 156.0° | 60.0° |
| C11 | C12 | C13 | H18 | 85.9° | 180.0° |
| C12 | C11 | C16 | H23 | 168.0° | 180.0° |
| C12 | C11 | C16 | H24 | 73.1° | 60.0° |
| C11 | C12 | H16 | H15 | 116.7° | 120.0° |
| C12 | C11 | C10 | H12 | 134.8° | 173.2° |
| C12 | C11 | C10 | H13 | 17.4° | 53.2° |
| C13 | C14 | C15 | H20 | 120.6° | 119.9° |
| C13 | C14 | C15 | H19 | 120.6° | 120.0° |
| C13 | C14 | C15 | C16 | 50.4° | 60.0° |
| C14 | C13 | H17 | H18 | 117.0° | 119.9° |
| C13 | C14 | C15 | H21 | 170.9° | 179.9° |
| C13 | C14 | C15 | H22 | 70.1° | 60.0° |
| C14 | C13 | C12 | H16 | 156.1° | 60.0° |
| C14 | C13 | C12 | H15 | 86.1° | 180.0° |
| C13 | C14 | H20 | H19 | 118.0° | 120.0° |
| C14 | C15 | C16 | C11 | 54.2° | 60.0° |
| C14 | C15 | C16 | H21 | 120.5° | 120.0° |
| C14 | C15 | C16 | H22 | 120.5° | 120.0° |
| C15 | C14 | C13 | H17 | 161.7° | 60.0° |
| C15 | C14 | C13 | H18 | 80.2° | 180.0° |
| C14 | C15 | C16 | H23 | 174.7° | 180.0° |
| C14 | C15 | C16 | H24 | 66.4° | 60.0° |
| C14 | C15 | H21 | H22 | 118.4° | 120.0° |
| C15 | C14 | H20 | H19 | 118.0° | 120.1° |
| C16 | C11 | C10 | H14 | 117.4° | 120.0° |
| C11 | C16 | C15 | H23 | 120.5° | 120.0° |
| C11 | C16 | C15 | H24 | 120.5° | 120.0° |
| C16 | C11 | C10 | C2 | 129.6° | 173.2° |
| C11 | C16 | H23 | H24 | 118.4° | 120.0° |
| C11 | C16 | C15 | H21 | 174.7° | 180.0° |
| C11 | C16 | C15 | H22 | 66.4° | 60.0° |
| C16 | C11 | C12 | H16 | 159.3° | 60.0° |
| C16 | C11 | C12 | H15 | 82.9° | 180.0° |
| C16 | C11 | C10 | H12 | 8.4° | 53.2° |
| C16 | C11 | C10 | H13 | 109.1° | 66.8° |
| C10 | C11 | C16 | C15 | 76.4° | 180.0° |
| C11 | C10 | C2 | C1 | 63.2° | 54.0° |
| C11 | C10 | C2 | H12 | 121.3° | 120.0° |
| C11 | C10 | C2 | H13 | 121.3° | 119.9° |
| C11 | C10 | C2 | C3 | 60.4° | 174.0° |
| C11 | C10 | C2 | O1 | 178.9° | 66.0° |
| C10 | C11 | C16 | H23 | 44.1° | 60.0° |
| C10 | C11 | C16 | H24 | 163.1° | 60.0° |
| C10 | C11 | C12 | H16 | 34.2° | 60.0° |
| C10 | C11 | C12 | H15 | 152.0° | 60.0° |
| C11 | C10 | H12 | H13 | 115.8° | 120.0° |
| C15 | C16 | H23 | H24 | 118.4° | 120.0° |
| C16 | C15 | H21 | H22 | 118.4° | 120.0° |
| C15 | C16 | C11 | H14 | 166.2° | 60.0° |
| C16 | C15 | C14 | H20 | 70.2° | 179.9° |
| C16 | C15 | C14 | H19 | 171.0° | 60.0° |
| C1 | C2 | C10 | C3 | 123.6° | 120.0° |
| C1 | C2 | C10 | O1 | 115.7° | 120.0° |
| C1 | C2 | C3 | O1 | 118.9° | 120.0° |
| C1 | C2 | C3 | N1 | 160.1° | 55.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C10 | H12 | 175.5° | 66.0° |
| C1 | C2 | C10 | H13 | 58.1° | 173.9° |
| C1 | C2 | C3 | H5 | 79.1° | 65.0° |
| C1 | C2 | C3 | H6 | 39.3° | 175.0° |
| C1 | C2 | O1 | H4 | 180.0° | 180.0° |
| C10 | C2 | C3 | O1 | 118.4° | 120.0° |
| C10 | C2 | C3 | N1 | 37.4° | 175.0° |
| C2 | C10 | C11 | H14 | 12.2° | 53.2° |
| C10 | C2 | C1 | H1 | 180.0° | 60.0° |
| C10 | C2 | C1 | H3 | 60.0° | 180.0° |
| C10 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C10 | H12 | H13 | 115.9° | 120.1° |
| C10 | C2 | C3 | H5 | 158.2° | 55.0° |
| C10 | C2 | C3 | H6 | 83.4° | 65.0° |
| C10 | C2 | O1 | H4 | 63.2° | 60.0° |
| C2 | C3 | N1 | H5 | 120.8° | 120.0° |
| C2 | C3 | N1 | H6 | 120.8° | 120.0° |
| C2 | C3 | N1 | C4 | 79.7° | 180.0° |
| C3 | C2 | C1 | H1 | 55.4° | 60.0° |
| C3 | C2 | C1 | H3 | 175.4° | 60.0° |
| C3 | C2 | C1 | H2 | 64.6° | 180.0° |
| C3 | C2 | C10 | H12 | 60.9° | 54.0° |
| C3 | C2 | C10 | H13 | 178.3° | 66.1° |
| C2 | C3 | H5 | H6 | 117.5° | 120.0° |
| C2 | C3 | N1 | H7 | 158.8° | 0.0° |
| C3 | C2 | O1 | H4 | 59.1° | 59.9° |
| O1 | C2 | C3 | N1 | 81.0° | 65.0° |
| O1 | C2 | C1 | H1 | 65.1° | 180.0° |
| O1 | C2 | C1 | H3 | 54.9° | 60.0° |
| O1 | C2 | C1 | H2 | 174.8° | 60.0° |
| O1 | C2 | C10 | H12 | 59.8° | 174.0° |
| O1 | C2 | C10 | H13 | 57.6° | 53.9° |
| O1 | C2 | C3 | H5 | 39.8° | 174.9° |
| O1 | C2 | C3 | H6 | 158.2° | 55.0° |
| C3 | N1 | C4 | H7 | 121.5° | 180.0° |
| C3 | N1 | C4 | C9 | 168.1° | 180.0° |
| C3 | N1 | C4 | N2 | 11.7° | 0.3° |
| N1 | C3 | H5 | H6 | 117.6° | 120.0° |
| N1 | C4 | C9 | N2 | 179.9° | 179.7° |
| N1 | C4 | C9 | C8 | 0.1° | 0.3° |
| N1 | C4 | C9 | C6 | 180.0° | 179.7° |
| N1 | C4 | N2 | C5 | 179.7° | 179.7° |
| C4 | N1 | C3 | H5 | 41.1° | 60.0° |
| C4 | N1 | C3 | H6 | 159.5° | 60.0° |
| C4 | C9 | C8 | C6 | 179.9° | 180.0° |
| C4 | C9 | C8 | C7 | 179.7° | 180.0° |
| C9 | C4 | N2 | C5 | 0.2° | 0.0° |
| C4 | C9 | C6 | N4 | 179.8° | 180.0° |
| C4 | C9 | C6 | N3 | 0.2° | 0.0° |
| C4 | C9 | C8 | H11 | 0.3° | 0.0° |
| C9 | C4 | N1 | H7 | 46.7° | 0.0° |
| N2 | C4 | C9 | C8 | 179.8° | 180.0° |
| N2 | C4 | C9 | C6 | 0.1° | 0.0° |
| C4 | N2 | C5 | N3 | 1.0° | 0.1° |
| C4 | N2 | C5 | H8 | 179.0° | 180.0° |
| N2 | C4 | N1 | H7 | 133.2° | 179.8° |
| C9 | C8 | C7 | H11 | 180.0° | 180.0° |
| C9 | C8 | C7 | N4 | 0.9° | 0.0° |
| C8 | C9 | C6 | N4 | 0.2° | 0.0° |
| C8 | C9 | C6 | N3 | 179.9° | 180.0° |
| C9 | C8 | C7 | H10 | 179.2° | 179.9° |
| C7 | C8 | C9 | C6 | 0.4° | 0.0° |
| C8 | C7 | N4 | H10 | 180.0° | 179.9° |
| C8 | C7 | N4 | C6 | 1.0° | 0.0° |
| C8 | C7 | N4 | H9 | 179.0° | 180.0° |
| C9 | C6 | N4 | C7 | 0.7° | 0.0° |
| C9 | C6 | N4 | N3 | 179.9° | 180.0° |
| C9 | C6 | N3 | C5 | 0.7° | 0.0° |
| C6 | C9 | C8 | H11 | 179.6° | 180.0° |
| C9 | C6 | N4 | H9 | 179.3° | 180.0° |
| N2 | C5 | N3 | C6 | 1.2° | 0.0° |
| N2 | C5 | N3 | H8 | 180.0° | 180.0° |
| C7 | N4 | C6 | H9 | 180.0° | 180.0° |
| C7 | N4 | C6 | N3 | 179.4° | 180.0° |
| N4 | C7 | C8 | H11 | 179.1° | 180.0° |
| N4 | C6 | N3 | C5 | 179.2° | 180.0° |
| C6 | N4 | C7 | H10 | 179.0° | 179.9° |
| C6 | N3 | C5 | H8 | 178.8° | 180.0° |
| N3 | C6 | N4 | H9 | 0.7° | 0.0° |
| H17 | C13 | C12 | H16 | 83.0° | 180.0° |
| H17 | C13 | C12 | H15 | 34.9° | 59.9° |
| H17 | C13 | C14 | H20 | 41.0° | 59.9° |
| H17 | C13 | C14 | H19 | 77.7° | 180.0° |
| H18 | C13 | C12 | H16 | 35.1° | 60.0° |
| H18 | C13 | C12 | H15 | 153.0° | 60.1° |
| H18 | C13 | C14 | H20 | 159.1° | 60.0° |
| H18 | C13 | C14 | H19 | 40.4° | 60.0° |
| H23 | C16 | C15 | H21 | 64.8° | 60.0° |
| H23 | C16 | C15 | H22 | 54.2° | 60.0° |
| H23 | C16 | C11 | H14 | 73.3° | 59.9° |
| H24 | C16 | C15 | H21 | 54.2° | 60.0° |
| H24 | C16 | C15 | H22 | 173.1° | 180.0° |
| H24 | C16 | C11 | H14 | 45.7° | 180.0° |
| H21 | C15 | C14 | H20 | 50.3° | 60.0° |
| H21 | C15 | C14 | H19 | 68.4° | 60.1° |
| H22 | C15 | C14 | H20 | 169.2° | 59.9° |
| H22 | C15 | C14 | H19 | 50.5° | 180.0° |
| H14 | C11 | C12 | H16 | 81.9° | 179.9° |
| H14 | C11 | C12 | H15 | 35.9° | 59.9° |
| H14 | C11 | C10 | H12 | 109.1° | 66.8° |
| H14 | C11 | C10 | H13 | 133.5° | 173.2° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H5 | C3 | N1 | H7 | 80.4° | 120.0° |
| H6 | C3 | N1 | H7 | 38.0° | 120.0° |
| H10 | C7 | C8 | H11 | 0.8° | 0.1° |
| H10 | C7 | N4 | H9 | 1.0° | 0.1° |
