A1PRM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | sing | 1.54Å | 1.54Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C1 | sing | 1.54Å | 1.56Å | |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.38Å | 1.40Å | |
| C3 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C8 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | 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 | C12 | C11 | 118.3° | 120.2° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C12 | C13 | H14 | 119.8° | 120.0° |
| C13 | C12 | H13 | 120.9° | 119.9° |
| C12 | C11 | C10 | 126.2° | 130.4° |
| C12 | C11 | C16 | 121.6° | 119.9° |
| C11 | C12 | H13 | 120.9° | 119.9° |
| C13 | C14 | C15 | 120.6° | 119.9° |
| C14 | C13 | H14 | 119.8° | 120.0° |
| C13 | C14 | H15 | 119.7° | 120.0° |
| C11 | C10 | C9 | 104.0° | 105.2° |
| C10 | C11 | C16 | 112.2° | 109.8° |
| C11 | C10 | H12 | 110.8° | 110.3° |
| C11 | C10 | H11 | 110.8° | 110.3° |
| C10 | C9 | C1 | 108.5° | 102.4° |
| C9 | C10 | H12 | 110.8° | 110.3° |
| C9 | C10 | H11 | 110.8° | 110.3° |
| C10 | C9 | H10 | 109.7° | 110.8° |
| C10 | C9 | H9 | 109.7° | 110.8° |
| C11 | C16 | C15 | 120.7° | 119.9° |
| C11 | C16 | C1 | 111.6° | 109.8° |
| C14 | C15 | C16 | 118.4° | 120.2° |
| C14 | C15 | H16 | 120.8° | 119.9° |
| C15 | C14 | H15 | 119.7° | 120.1° |
| C9 | C1 | C16 | 103.2° | 105.2° |
| C9 | C1 | C2 | 111.9° | 110.3° |
| C9 | C1 | O1 | 109.2° | 110.3° |
| C1 | C9 | H10 | 109.7° | 110.8° |
| C1 | C9 | H9 | 109.7° | 110.9° |
| C15 | C16 | C1 | 127.7° | 130.3° |
| C16 | C15 | H16 | 120.8° | 119.9° |
| C16 | C1 | C2 | 112.3° | 110.3° |
| C16 | C1 | O1 | 110.5° | 110.4° |
| C2 | C1 | O1 | 109.5° | 110.3° |
| C1 | C2 | N1 | 115.5° | 109.5° |
| C1 | C2 | H2 | 107.9° | 109.4° |
| C1 | C2 | H3 | 107.9° | 109.4° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C2 | N1 | C3 | 121.8° | 120.0° |
| N1 | C2 | H2 | 107.9° | 109.5° |
| N1 | C2 | H3 | 107.9° | 109.5° |
| C2 | N1 | H4 | 106.3° | 120.0° |
| N1 | C3 | C8 | 122.3° | 120.9° |
| N1 | C3 | N2 | 118.9° | 120.8° |
| C3 | N1 | H4 | 106.3° | 120.0° |
| C8 | C3 | N2 | 118.7° | 118.3° |
| C3 | C8 | C7 | 137.5° | 135.1° |
| C3 | C8 | C5 | 115.2° | 118.7° |
| C3 | N2 | C4 | 119.5° | 121.0° |
| C8 | C7 | C6 | 106.8° | 106.8° |
| C7 | C8 | C5 | 107.4° | 106.2° |
| C8 | C7 | H8 | 126.6° | 126.6° |
| C7 | C6 | N4 | 109.0° | 109.8° |
| C7 | C6 | H7 | 125.5° | 125.1° |
| C6 | C7 | H8 | 126.6° | 126.6° |
| C8 | C5 | N4 | 106.7° | 107.2° |
| C8 | C5 | N3 | 126.6° | 118.6° |
| N2 | C4 | N3 | 128.4° | 122.7° |
| N2 | C4 | H5 | 115.8° | 118.7° |
| C6 | N4 | C5 | 110.1° | 110.0° |
| N4 | C6 | H7 | 125.5° | 125.1° |
| C6 | N4 | H6 | 125.0° | 125.0° |
| C4 | N3 | C5 | 111.7° | 120.7° |
| N3 | C4 | H5 | 115.8° | 118.6° |
| N4 | C5 | N3 | 126.7° | 134.3° |
| C5 | N4 | H6 | 125.0° | 125.0° |
| H12 | C10 | H11 | 109.5° | 110.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H10 | C9 | H9 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 179.5° | 179.5° |
| C13 | C12 | C11 | C16 | 0.1° | 0.5° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | H15 | 179.8° | 179.7° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C10 | C16 | 179.5° | 179.1° |
| C12 | C11 | C10 | C9 | 175.7° | 163.8° |
| C12 | C11 | C16 | C15 | 0.8° | 0.8° |
| C12 | C11 | C16 | C1 | 179.4° | 179.1° |
| C11 | C12 | C13 | H14 | 179.7° | 179.7° |
| C12 | C11 | C10 | H12 | 65.2° | 77.3° |
| C12 | C11 | C10 | H11 | 56.6° | 44.8° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H16 | 179.6° | 179.5° |
| C14 | C13 | C12 | H13 | 179.7° | 180.0° |
| C11 | C10 | C9 | H12 | 119.1° | 118.9° |
| C11 | C10 | C9 | H11 | 119.1° | 118.9° |
| C11 | C10 | C9 | C1 | 7.1° | 26.3° |
| C10 | C11 | C16 | C15 | 179.8° | 180.0° |
| C10 | C11 | C16 | C1 | 1.2° | 0.0° |
| C10 | C11 | C12 | H13 | 0.5° | 0.5° |
| C11 | C10 | H12 | H11 | 122.5° | 122.1° |
| C11 | C10 | C9 | H10 | 126.9° | 91.9° |
| C11 | C10 | C9 | H9 | 112.7° | 144.6° |
| C9 | C10 | C11 | C16 | 3.8° | 17.2° |
| C10 | C9 | C1 | H10 | 119.8° | 118.2° |
| C10 | C9 | C1 | H9 | 119.8° | 118.2° |
| C10 | C9 | C1 | C16 | 7.7° | 26.3° |
| C10 | C9 | C1 | C2 | 128.6° | 145.3° |
| C10 | C9 | C1 | O1 | 109.9° | 92.7° |
| C9 | C10 | H12 | H11 | 122.6° | 122.2° |
| C10 | C9 | H10 | H9 | 120.5° | 123.5° |
| C11 | C16 | C15 | C14 | 0.9° | 0.5° |
| C11 | C16 | C1 | C9 | 5.5° | 17.2° |
| C11 | C16 | C15 | C1 | 178.3° | 179.9° |
| C11 | C16 | C1 | C2 | 126.2° | 136.1° |
| C11 | C16 | C1 | O1 | 111.2° | 101.8° |
| C11 | C16 | C15 | H16 | 179.1° | 180.0° |
| C16 | C11 | C12 | H13 | 179.9° | 179.5° |
| C16 | C11 | C10 | H12 | 115.3° | 101.7° |
| C16 | C11 | C10 | H11 | 122.9° | 136.1° |
| C14 | C15 | C16 | H16 | 180.0° | 179.5° |
| C14 | C15 | C16 | C1 | 179.3° | 179.4° |
| C15 | C14 | C13 | H14 | 179.8° | 180.0° |
| C9 | C1 | C16 | C15 | 176.1° | 162.9° |
| C9 | C1 | C16 | C2 | 120.7° | 118.9° |
| C9 | C1 | C16 | O1 | 116.7° | 119.0° |
| C9 | C1 | C2 | O1 | 121.3° | 122.1° |
| C9 | C1 | C2 | N1 | 174.1° | 62.8° |
| C1 | C9 | C10 | H12 | 112.0° | 92.6° |
| C1 | C9 | C10 | H11 | 126.2° | 145.2° |
| C9 | C1 | C2 | H2 | 65.0° | 57.2° |
| C9 | C1 | C2 | H3 | 53.2° | 177.2° |
| C1 | C9 | H10 | H9 | 120.4° | 123.6° |
| C9 | C1 | O1 | H1 | 180.0° | 177.3° |
| C15 | C16 | C1 | C2 | 55.3° | 44.0° |
| C15 | C16 | C1 | O1 | 67.3° | 78.1° |
| C16 | C15 | C14 | H15 | 179.5° | 179.9° |
| C16 | C1 | C2 | O1 | 123.2° | 122.2° |
| C16 | C1 | C2 | N1 | 58.6° | 178.5° |
| C1 | C16 | C15 | H16 | 0.8° | 0.1° |
| C16 | C1 | C2 | H2 | 179.5° | 58.5° |
| C16 | C1 | C2 | H3 | 62.3° | 61.5° |
| C16 | C1 | C9 | H10 | 127.5° | 91.8° |
| C16 | C1 | C9 | H9 | 112.2° | 144.6° |
| C16 | C1 | O1 | H1 | 67.1° | 61.5° |
| C1 | C2 | N1 | H2 | 120.9° | 120.0° |
| C1 | C2 | N1 | H3 | 120.9° | 120.0° |
| C1 | C2 | N1 | C3 | 78.4° | 175.1° |
| C1 | C2 | H2 | H3 | 117.3° | 119.9° |
| C2 | C1 | C9 | H10 | 111.5° | 27.1° |
| C2 | C1 | C9 | H9 | 8.8° | 96.5° |
| C1 | C2 | N1 | H4 | 159.8° | 4.9° |
| C2 | C1 | O1 | H1 | 57.1° | 60.7° |
| O1 | C1 | C2 | N1 | 64.6° | 59.3° |
| O1 | C1 | C2 | H2 | 56.3° | 179.3° |
| O1 | C1 | C2 | H3 | 174.5° | 60.7° |
| O1 | C1 | C9 | H10 | 9.9° | 149.2° |
| O1 | C1 | C9 | H9 | 130.2° | 25.6° |
| C2 | N1 | C3 | H4 | 121.7° | 180.0° |
| C2 | N1 | C3 | C8 | 170.1° | 180.0° |
| C2 | N1 | C3 | N2 | 10.5° | 0.3° |
| N1 | C2 | H2 | H3 | 117.3° | 120.1° |
| N1 | C3 | C8 | N2 | 179.5° | 179.6° |
| N1 | C3 | C8 | C7 | 0.7° | 0.3° |
| N1 | C3 | C8 | C5 | 179.8° | 179.7° |
| N1 | C3 | N2 | C4 | 179.9° | 179.7° |
| C3 | N1 | C2 | H2 | 42.4° | 64.9° |
| C3 | N1 | C2 | H3 | 160.7° | 55.2° |
| C3 | C8 | C7 | C5 | 179.5° | 180.0° |
| C3 | C8 | C7 | C6 | 179.9° | 180.0° |
| C8 | C3 | N2 | C4 | 0.4° | 0.1° |
| C3 | C8 | C5 | N4 | 179.7° | 180.0° |
| C3 | C8 | C5 | N3 | 0.5° | 0.0° |
| C3 | C8 | C7 | H8 | 0.2° | 0.1° |
| C8 | C3 | N1 | H4 | 48.4° | 0.1° |
| N2 | C3 | C8 | C7 | 179.8° | 180.0° |
| N2 | C3 | C8 | C5 | 0.4° | 0.1° |
| C3 | N2 | C4 | N3 | 0.6° | 0.0° |
| C3 | N2 | C4 | H5 | 179.3° | 180.0° |
| N2 | C3 | N1 | H4 | 132.1° | 179.7° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | N4 | 1.0° | 0.1° |
| C7 | C8 | C5 | N4 | 0.1° | 0.0° |
| C7 | C8 | C5 | N3 | 179.9° | 180.0° |
| C8 | C7 | C6 | H7 | 179.1° | 180.0° |
| C6 | C7 | C8 | C5 | 0.7° | 0.0° |
| C7 | C6 | N4 | H7 | 180.0° | 179.9° |
| C7 | C6 | N4 | C5 | 0.9° | 0.1° |
| C7 | C6 | N4 | H6 | 179.1° | 180.0° |
| C8 | C5 | N4 | C6 | 0.5° | 0.1° |
| C8 | C5 | N3 | C4 | 0.6° | 0.0° |
| C8 | C5 | N4 | N3 | 179.8° | 180.0° |
| C5 | C8 | C7 | H8 | 179.3° | 179.9° |
| C8 | C5 | N4 | H6 | 179.5° | 180.0° |
| N2 | C4 | N3 | H5 | 180.0° | 180.0° |
| N2 | C4 | N3 | C5 | 0.7° | 0.1° |
| C6 | N4 | C5 | H6 | 180.0° | 179.9° |
| C6 | N4 | C5 | N3 | 179.3° | 180.0° |
| N4 | C6 | C7 | H8 | 179.0° | 179.9° |
| C4 | N3 | C5 | N4 | 179.6° | 179.9° |
| C5 | N4 | C6 | H7 | 179.1° | 180.0° |
| C5 | N3 | C4 | H5 | 179.3° | 179.9° |
| N3 | C5 | N4 | H6 | 0.7° | 0.1° |
| H14 | C13 | C12 | H13 | 0.3° | 0.3° |
| H14 | C13 | C14 | H15 | 0.2° | 0.0° |
| H16 | C15 | C14 | H15 | 0.4° | 0.6° |
| H12 | C10 | C9 | H10 | 7.8° | 149.2° |
| H12 | C10 | C9 | H9 | 128.2° | 25.7° |
| H11 | C10 | C9 | H10 | 114.0° | 27.0° |
| H11 | C10 | C9 | H9 | 6.4° | 96.5° |
| H2 | C2 | N1 | H4 | 79.3° | 115.1° |
| H3 | C2 | N1 | H4 | 39.0° | 124.9° |
| H7 | C6 | C7 | H8 | 1.0° | 0.2° |
| H7 | C6 | N4 | H6 | 0.9° | 0.1° |
