A1PSR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.55Å | 1.54Å | |
| C13 | C2 | sing | 1.55Å | 1.55Å | |
| C14 | N5 | sing | 1.47Å | 1.45Å | |
| C2 | C15 | sing | 1.51Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| N5 | C15 | sing | 1.34Å | 1.33Å | |
| C15 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C3 | sing | 1.38Å | 1.41Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.44Å | Aromatic |
| C11 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | F1 | sing | 1.35Å | 1.35Å | |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C13 | 109.6° | 110.5° |
| C1 | C2 | C15 | 108.6° | 110.5° |
| C1 | C2 | N1 | 107.5° | 110.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C14 | C13 | C2 | 106.6° | 101.8° |
| C13 | C14 | N5 | 105.0° | 105.5° |
| C14 | C13 | H11 | 110.2° | 111.0° |
| C14 | C13 | H10 | 110.2° | 111.0° |
| C13 | C14 | H13 | 110.6° | 110.2° |
| C13 | C14 | H12 | 110.5° | 110.2° |
| C13 | C2 | C15 | 102.9° | 104.2° |
| C13 | C2 | N1 | 112.8° | 110.5° |
| C2 | C13 | H11 | 110.2° | 110.9° |
| C2 | C13 | H10 | 110.2° | 110.9° |
| C14 | N5 | C15 | 114.1° | 111.3° |
| N5 | C14 | H13 | 110.6° | 110.3° |
| N5 | C14 | H12 | 110.6° | 110.3° |
| C14 | N5 | H14 | 123.0° | 124.3° |
| C15 | C2 | N1 | 115.3° | 110.6° |
| C2 | C15 | N5 | 111.0° | 110.1° |
| C2 | C15 | O1 | 124.1° | 124.9° |
| C2 | N1 | C3 | 126.8° | 120.0° |
| C2 | N1 | H4 | 105.0° | 120.0° |
| N5 | C15 | O1 | 124.9° | 124.9° |
| C15 | N5 | H14 | 123.0° | 124.4° |
| N1 | C3 | N2 | 121.7° | 120.7° |
| N1 | C3 | C12 | 120.4° | 120.8° |
| C3 | N1 | H4 | 105.0° | 120.0° |
| C9 | C10 | C11 | 120.9° | 119.9° |
| C10 | C9 | C8 | 120.0° | 120.2° |
| C9 | C10 | H9 | 119.6° | 120.1° |
| C10 | C9 | H8 | 120.0° | 119.9° |
| C10 | C11 | C12 | 135.0° | 133.8° |
| C10 | C11 | C6 | 118.2° | 120.0° |
| C11 | C10 | H9 | 119.6° | 120.0° |
| C9 | C8 | F1 | 119.8° | 119.7° |
| C9 | C8 | C7 | 120.3° | 120.5° |
| C8 | C9 | H8 | 120.0° | 119.9° |
| N2 | C3 | C12 | 118.0° | 118.5° |
| C3 | N2 | C4 | 119.5° | 120.9° |
| C3 | C12 | C11 | 137.0° | 134.6° |
| C3 | C12 | C5 | 116.5° | 118.7° |
| C12 | C11 | C6 | 106.8° | 106.2° |
| C11 | C12 | C5 | 106.5° | 106.6° |
| C11 | C6 | C7 | 121.0° | 119.3° |
| C11 | C6 | N4 | 108.8° | 108.3° |
| N2 | C4 | N3 | 128.8° | 122.6° |
| N2 | C4 | H5 | 115.6° | 118.7° |
| C12 | C5 | N3 | 125.2° | 118.5° |
| C12 | C5 | N4 | 109.5° | 108.4° |
| F1 | C8 | C7 | 119.8° | 119.8° |
| C8 | C7 | C6 | 119.7° | 120.1° |
| C8 | C7 | H7 | 120.2° | 120.0° |
| C7 | C6 | N4 | 130.2° | 132.3° |
| C6 | C7 | H7 | 120.2° | 120.0° |
| C6 | N4 | C5 | 108.4° | 110.4° |
| C6 | N4 | H6 | 125.8° | 124.8° |
| C4 | N3 | C5 | 111.9° | 120.8° |
| N3 | C4 | H5 | 115.6° | 118.7° |
| N3 | C5 | N4 | 125.3° | 133.1° |
| C5 | N4 | H6 | 125.8° | 124.8° |
| H11 | C13 | H10 | 109.5° | 110.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H13 | C14 | H12 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C13 | C14 | 109.6° | 143.4° |
| C1 | C2 | C13 | C15 | 115.4° | 118.7° |
| C1 | C2 | C13 | N1 | 119.7° | 122.6° |
| C1 | C2 | C15 | N1 | 120.6° | 122.6° |
| C1 | C2 | C15 | N5 | 112.4° | 134.9° |
| C1 | C2 | C15 | O1 | 67.7° | 45.1° |
| C1 | C2 | N1 | C3 | 147.7° | 57.4° |
| C1 | C2 | C13 | H11 | 130.8° | 98.4° |
| C1 | C2 | C13 | H10 | 9.9° | 25.3° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N1 | H4 | 90.0° | 122.5° |
| C14 | C13 | C2 | H11 | 119.5° | 118.2° |
| C14 | C13 | C2 | H10 | 119.5° | 118.1° |
| C13 | C14 | N5 | H13 | 119.3° | 119.0° |
| C13 | C14 | N5 | H12 | 119.3° | 119.0° |
| C14 | C13 | C2 | C15 | 5.8° | 24.8° |
| C14 | C13 | C2 | N1 | 130.7° | 94.0° |
| C13 | C14 | N5 | C15 | 3.9° | 17.0° |
| C14 | C13 | H11 | H10 | 121.3° | 123.8° |
| C13 | C14 | H13 | H12 | 122.0° | 121.9° |
| C13 | C14 | N5 | H14 | 176.1° | 163.0° |
| C2 | C13 | C14 | N5 | 5.9° | 25.4° |
| C13 | C2 | C15 | N1 | 123.3° | 118.7° |
| C13 | C2 | C15 | N5 | 3.7° | 16.2° |
| C13 | C2 | C15 | O1 | 176.2° | 163.8° |
| C13 | C2 | N1 | C3 | 91.4° | 180.0° |
| C2 | C13 | H11 | H10 | 121.3° | 123.7° |
| C13 | C2 | C1 | H1 | 180.0° | 60.0° |
| C13 | C2 | C1 | H2 | 60.0° | 180.0° |
| C13 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C13 | C14 | H13 | 113.4° | 144.4° |
| C2 | C13 | C14 | H12 | 125.2° | 93.6° |
| C13 | C2 | N1 | H4 | 30.9° | 0.1° |
| C14 | N5 | C15 | C2 | 0.1° | 0.4° |
| C14 | N5 | C15 | H14 | 180.0° | 180.0° |
| C14 | N5 | C15 | O1 | 180.0° | 179.6° |
| N5 | C14 | C13 | H11 | 113.6° | 143.5° |
| N5 | C14 | C13 | H10 | 125.5° | 92.7° |
| N5 | C14 | H13 | H12 | 122.1° | 122.0° |
| C2 | C15 | N5 | O1 | 179.9° | 180.0° |
| C15 | C2 | N1 | C3 | 26.4° | 65.2° |
| C15 | C2 | C13 | H11 | 113.8° | 142.9° |
| C15 | C2 | C13 | H10 | 125.3° | 93.3° |
| C15 | C2 | C1 | H1 | 68.3° | 54.8° |
| C15 | C2 | C1 | H2 | 171.7° | 65.3° |
| C15 | C2 | C1 | H3 | 51.7° | 174.8° |
| C15 | C2 | N1 | H4 | 148.7° | 114.9° |
| C2 | C15 | N5 | H14 | 179.9° | 179.6° |
| N1 | C2 | C15 | N5 | 127.0° | 102.5° |
| N1 | C2 | C15 | O1 | 53.0° | 77.5° |
| C2 | N1 | C3 | H4 | 122.3° | 179.9° |
| C2 | N1 | C3 | N2 | 23.0° | 0.1° |
| C2 | N1 | C3 | C12 | 156.8° | 180.0° |
| N1 | C2 | C13 | H11 | 11.1° | 24.2° |
| N1 | C2 | C13 | H10 | 109.8° | 147.9° |
| N1 | C2 | C1 | H1 | 57.1° | 177.4° |
| N1 | C2 | C1 | H2 | 62.9° | 57.4° |
| N1 | C2 | C1 | H3 | 177.1° | 62.6° |
| C15 | N5 | C14 | H13 | 115.4° | 136.0° |
| C15 | N5 | C14 | H12 | 123.1° | 101.9° |
| O1 | C15 | N5 | H14 | 0.0° | 0.4° |
| N1 | C3 | N2 | C12 | 179.8° | 180.0° |
| N1 | C3 | C12 | C11 | 0.0° | 0.0° |
| N1 | C3 | N2 | C4 | 179.8° | 180.0° |
| N1 | C3 | C12 | C5 | 179.8° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 179.8° | 180.0° |
| C9 | C10 | C11 | C6 | 0.2° | 0.2° |
| C10 | C9 | C8 | F1 | 179.8° | 179.9° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.2° |
| C10 | C11 | C12 | C3 | 0.3° | 0.3° |
| C10 | C11 | C12 | C6 | 179.6° | 179.8° |
| C10 | C11 | C12 | C5 | 179.9° | 179.8° |
| C10 | C11 | C6 | C7 | 0.5° | 0.1° |
| C10 | C11 | C6 | N4 | 179.9° | 179.8° |
| C11 | C10 | C9 | H8 | 179.9° | 180.0° |
| C9 | C8 | F1 | C7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C8 | C9 | C10 | H9 | 179.9° | 179.8° |
| C9 | C8 | C7 | H7 | 179.9° | 179.9° |
| N2 | C3 | C12 | C11 | 179.8° | 180.0° |
| N2 | C3 | C12 | C5 | 0.0° | 0.0° |
| C3 | N2 | C4 | N3 | 0.0° | 0.0° |
| C3 | N2 | C4 | H5 | 180.0° | 180.0° |
| N2 | C3 | N1 | H4 | 99.3° | 180.0° |
| C3 | C12 | C11 | C5 | 179.8° | 180.0° |
| C3 | C12 | C11 | C6 | 180.0° | 180.0° |
| C12 | C3 | N2 | C4 | 0.0° | 0.0° |
| C3 | C12 | C5 | N3 | 0.0° | 0.0° |
| C3 | C12 | C5 | N4 | 179.8° | 180.0° |
| C12 | C3 | N1 | H4 | 80.9° | 0.1° |
| C12 | C11 | C6 | C7 | 179.8° | 180.0° |
| C12 | C11 | C6 | N4 | 0.4° | 0.0° |
| C11 | C12 | C5 | N3 | 179.9° | 180.0° |
| C11 | C12 | C5 | N4 | 0.0° | 0.0° |
| C12 | C11 | C10 | H9 | 0.2° | 0.0° |
| C6 | C11 | C12 | C5 | 0.2° | 0.0° |
| C11 | C6 | C7 | C8 | 0.5° | 0.0° |
| C11 | C6 | C7 | N4 | 179.2° | 179.9° |
| C11 | C6 | N4 | C5 | 0.4° | 0.0° |
| C6 | C11 | C10 | H9 | 179.8° | 179.7° |
| C11 | C6 | C7 | H7 | 179.5° | 180.0° |
| C11 | C6 | N4 | H6 | 179.6° | 180.0° |
| N2 | C4 | N3 | H5 | 180.0° | 179.9° |
| N2 | C4 | N3 | C5 | 0.0° | 0.1° |
| C12 | C5 | N4 | C6 | 0.3° | 0.0° |
| C12 | C5 | N3 | C4 | 0.0° | 0.1° |
| C12 | C5 | N3 | N4 | 179.9° | 179.9° |
| C12 | C5 | N4 | H6 | 179.7° | 180.0° |
| F1 | C8 | C7 | C6 | 179.9° | 180.0° |
| F1 | C8 | C7 | H7 | 0.1° | 0.0° |
| F1 | C8 | C9 | H8 | 0.1° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | N4 | 179.7° | 179.9° |
| C7 | C8 | C9 | H8 | 179.9° | 179.8° |
| C7 | C6 | N4 | C5 | 179.7° | 179.9° |
| C7 | C6 | N4 | H6 | 0.3° | 0.0° |
| C6 | N4 | C5 | N3 | 179.9° | 179.9° |
| C6 | N4 | C5 | H6 | 180.0° | 180.0° |
| N4 | C6 | C7 | H7 | 0.3° | 0.1° |
| C4 | N3 | C5 | N4 | 179.8° | 180.0° |
| C5 | N3 | C4 | H5 | 180.0° | 180.0° |
| N3 | C5 | N4 | H6 | 0.2° | 0.1° |
| H11 | C13 | C14 | H13 | 127.1° | 97.5° |
| H11 | C13 | C14 | H12 | 5.7° | 24.5° |
| H10 | C13 | C14 | H13 | 6.2° | 26.3° |
| H10 | C13 | C14 | H12 | 115.2° | 148.3° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H9 | C10 | C9 | H8 | 0.1° | 0.0° |
| H13 | C14 | N5 | H14 | 64.6° | 44.0° |
| H12 | C14 | N5 | H14 | 56.8° | 78.0° |
