A1PSD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C2 | C1 | sing | 1.50Å | 1.53Å | |
| N1 | C1 | sing | 1.33Å | 1.36Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| N2 | C6 | sing | 1.38Å | 1.38Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.44Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.34Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 111.0° | 108.5° |
| C3 | C4 | C5 | 110.0° | 108.7° |
| C4 | C3 | H3 | 109.1° | 109.7° |
| C4 | C3 | H4 | 109.1° | 109.6° |
| C3 | C4 | H5 | 109.4° | 109.6° |
| C3 | C4 | H6 | 109.3° | 109.6° |
| C3 | C2 | C1 | 112.7° | 109.9° |
| C3 | C2 | H2 | 108.7° | 109.4° |
| C3 | C2 | H1 | 108.7° | 109.4° |
| C2 | C3 | H3 | 109.1° | 109.7° |
| C2 | C3 | H4 | 109.1° | 109.7° |
| C4 | C5 | N1 | 113.6° | 110.6° |
| C5 | C4 | H5 | 109.3° | 109.6° |
| C5 | C4 | H6 | 109.3° | 109.6° |
| C4 | C5 | H8 | 108.4° | 109.3° |
| C4 | C5 | H7 | 108.4° | 109.3° |
| C5 | N1 | C1 | 127.9° | 124.1° |
| C5 | N1 | N2 | 111.5° | 117.9° |
| N1 | C5 | H8 | 108.4° | 109.5° |
| N1 | C5 | H7 | 108.4° | 109.0° |
| C2 | C1 | N1 | 117.1° | 123.5° |
| C2 | C1 | O1 | 119.3° | 118.3° |
| C1 | C2 | H2 | 108.7° | 109.4° |
| C1 | C2 | H1 | 108.7° | 109.4° |
| C1 | N1 | N2 | 120.5° | 118.0° |
| N1 | C1 | O1 | 123.6° | 118.2° |
| N1 | N2 | C6 | 122.1° | 120.0° |
| N1 | N2 | H9 | 106.2° | 120.0° |
| N2 | C6 | N3 | 119.0° | 120.8° |
| N2 | C6 | C15 | 120.9° | 120.8° |
| C6 | N2 | H9 | 106.2° | 120.0° |
| C12 | C13 | C14 | 119.5° | 119.8° |
| C13 | C12 | C11 | 119.5° | 120.2° |
| C12 | C13 | H14 | 120.2° | 120.1° |
| C13 | C12 | H13 | 120.2° | 119.8° |
| C13 | C14 | C15 | 135.1° | 133.7° |
| C13 | C14 | C9 | 119.1° | 120.0° |
| C14 | C13 | H14 | 120.3° | 120.1° |
| C12 | C11 | F1 | 118.8° | 119.7° |
| C12 | C11 | C10 | 122.6° | 120.5° |
| C11 | C12 | H13 | 120.2° | 119.9° |
| N3 | C6 | C15 | 120.1° | 118.4° |
| C6 | N3 | C7 | 118.4° | 120.9° |
| C6 | C15 | C14 | 137.8° | 134.6° |
| C6 | C15 | C8 | 115.4° | 118.8° |
| C15 | C14 | C9 | 105.9° | 106.3° |
| C14 | C15 | C8 | 106.8° | 106.6° |
| C14 | C9 | C10 | 121.7° | 119.4° |
| C14 | C9 | N5 | 109.7° | 108.3° |
| F1 | C11 | C10 | 118.6° | 119.8° |
| C11 | C10 | C9 | 117.5° | 120.1° |
| C11 | C10 | H12 | 121.2° | 119.9° |
| N3 | C7 | N4 | 127.9° | 122.6° |
| N3 | C7 | H10 | 116.1° | 118.7° |
| C15 | C8 | N5 | 110.1° | 108.5° |
| C15 | C8 | N4 | 124.9° | 118.4° |
| C10 | C9 | N5 | 128.6° | 132.4° |
| C9 | C10 | H12 | 121.2° | 120.0° |
| C9 | N5 | C8 | 107.5° | 110.4° |
| C9 | N5 | H11 | 126.2° | 124.8° |
| C7 | N4 | C8 | 113.3° | 120.9° |
| N4 | C7 | H10 | 116.1° | 118.7° |
| N5 | C8 | N4 | 125.0° | 133.2° |
| C8 | N5 | H11 | 126.2° | 124.8° |
| H2 | C2 | H1 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.4° | 109.7° |
| H5 | C4 | H6 | 109.5° | 109.7° |
| H8 | C5 | H7 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H3 | 120.3° | 119.7° |
| C4 | C3 | C2 | H4 | 120.2° | 119.7° |
| C3 | C4 | C5 | H5 | 120.1° | 119.7° |
| C3 | C4 | C5 | H6 | 120.1° | 119.8° |
| C3 | C4 | C5 | N1 | 38.0° | 50.5° |
| C4 | C3 | C2 | C1 | 51.6° | 48.9° |
| C4 | C3 | C2 | H2 | 172.1° | 71.2° |
| C4 | C3 | C2 | H1 | 68.9° | 168.9° |
| C4 | C3 | H3 | H4 | 119.3° | 120.4° |
| C3 | C4 | H5 | H6 | 119.8° | 120.4° |
| C3 | C4 | C5 | H8 | 158.7° | 171.0° |
| C3 | C4 | C5 | H7 | 82.6° | 69.6° |
| C2 | C3 | C4 | C5 | 59.7° | 67.5° |
| C3 | C2 | C1 | H2 | 120.5° | 120.1° |
| C3 | C2 | C1 | H1 | 120.5° | 120.0° |
| C3 | C2 | C1 | N1 | 21.8° | 17.3° |
| C3 | C2 | C1 | O1 | 158.8° | 162.5° |
| C3 | C2 | H2 | H1 | 118.6° | 119.8° |
| C2 | C3 | H3 | H4 | 119.3° | 120.5° |
| C2 | C3 | C4 | H5 | 60.4° | 52.2° |
| C2 | C3 | C4 | H6 | 179.8° | 172.7° |
| C4 | C5 | N1 | H8 | 120.6° | 120.5° |
| C4 | C5 | N1 | H7 | 120.6° | 120.1° |
| C4 | C5 | N1 | C1 | 9.3° | 18.5° |
| C4 | C5 | N1 | N2 | 172.4° | 161.0° |
| C5 | C4 | C3 | H3 | 60.5° | 172.7° |
| C5 | C4 | C3 | H4 | 180.0° | 52.3° |
| C5 | C4 | H5 | H6 | 119.8° | 120.4° |
| C4 | C5 | H8 | H7 | 118.1° | 119.5° |
| C5 | N1 | C1 | C2 | 0.7° | 1.6° |
| C5 | N1 | C1 | N2 | 178.2° | 179.5° |
| C5 | N1 | C1 | O1 | 180.0° | 178.1° |
| C5 | N1 | N2 | C6 | 117.1° | 105.0° |
| N1 | C5 | C4 | H5 | 82.1° | 69.2° |
| N1 | C5 | C4 | H6 | 158.1° | 170.3° |
| N1 | C5 | H8 | H7 | 118.1° | 119.3° |
| C5 | N1 | N2 | H9 | 4.6° | 75.0° |
| C2 | C1 | N1 | O1 | 179.3° | 179.8° |
| C2 | C1 | N1 | N2 | 178.9° | 177.9° |
| C1 | C2 | H2 | H1 | 118.5° | 119.8° |
| C1 | C2 | C3 | H3 | 68.7° | 168.6° |
| C1 | C2 | C3 | H4 | 171.8° | 70.8° |
| C1 | N1 | N2 | C6 | 64.4° | 75.4° |
| N1 | C1 | C2 | H2 | 142.3° | 102.8° |
| N1 | C1 | C2 | H1 | 98.7° | 137.3° |
| C1 | N1 | C5 | H8 | 129.9° | 139.0° |
| C1 | N1 | C5 | H7 | 111.4° | 101.6° |
| C1 | N1 | N2 | H9 | 173.9° | 104.5° |
| N2 | N1 | C1 | O1 | 1.8° | 2.4° |
| N1 | N2 | C6 | H9 | 121.7° | 180.0° |
| N1 | N2 | C6 | N3 | 13.6° | 0.0° |
| N1 | N2 | C6 | C15 | 166.4° | 180.0° |
| N2 | N1 | C5 | H8 | 51.8° | 40.5° |
| N2 | N1 | C5 | H7 | 67.0° | 78.9° |
| O1 | C1 | C2 | H2 | 38.3° | 77.4° |
| O1 | C1 | C2 | H1 | 80.7° | 42.4° |
| N2 | C6 | N3 | C15 | 180.0° | 180.0° |
| N2 | C6 | C15 | C14 | 0.7° | 0.0° |
| N2 | C6 | N3 | C7 | 179.1° | 180.0° |
| N2 | C6 | C15 | C8 | 178.8° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C13 | C12 | C11 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 179.7° | 180.0° |
| C12 | C13 | C14 | C9 | 0.2° | 0.0° |
| C13 | C12 | C11 | F1 | 178.6° | 180.0° |
| C13 | C12 | C11 | C10 | 1.8° | 0.1° |
| C14 | C13 | C12 | C11 | 1.3° | 0.1° |
| C13 | C14 | C15 | C6 | 1.6° | 0.0° |
| C13 | C14 | C15 | C9 | 179.5° | 180.0° |
| C13 | C14 | C15 | C8 | 178.9° | 180.0° |
| C13 | C14 | C9 | C10 | 1.3° | 0.0° |
| C13 | C14 | C9 | N5 | 179.5° | 180.0° |
| C14 | C13 | C12 | H13 | 178.7° | 180.0° |
| C12 | C11 | F1 | C10 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 0.8° | 0.0° |
| C11 | C12 | C13 | H14 | 178.8° | 179.7° |
| C12 | C11 | C10 | H12 | 179.2° | 180.0° |
| N3 | C6 | C15 | C14 | 179.3° | 180.0° |
| N3 | C6 | C15 | C8 | 1.2° | 0.0° |
| C6 | N3 | C7 | N4 | 0.2° | 0.1° |
| C6 | N3 | C7 | H10 | 179.8° | 180.0° |
| N3 | C6 | N2 | H9 | 108.1° | 180.0° |
| C6 | C15 | C14 | C8 | 179.5° | 180.0° |
| C6 | C15 | C14 | C9 | 178.9° | 180.0° |
| C15 | C6 | N3 | C7 | 1.0° | 0.0° |
| C6 | C15 | C8 | N5 | 178.7° | 180.0° |
| C6 | C15 | C8 | N4 | 0.8° | 0.0° |
| C15 | C6 | N2 | H9 | 71.9° | 0.0° |
| C15 | C14 | C9 | C10 | 179.2° | 180.0° |
| C15 | C14 | C9 | N5 | 0.0° | 0.0° |
| C14 | C15 | C8 | N5 | 1.0° | 0.0° |
| C14 | C15 | C8 | N4 | 179.5° | 180.0° |
| C15 | C14 | C13 | H14 | 0.3° | 0.3° |
| C14 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | C14 | C15 | C8 | 0.6° | 0.0° |
| C14 | C9 | C10 | N5 | 179.0° | 179.9° |
| C14 | C9 | N5 | C8 | 0.5° | 0.0° |
| C9 | C14 | C13 | H14 | 179.8° | 179.7° |
| C14 | C9 | C10 | H12 | 179.3° | 180.0° |
| C14 | C9 | N5 | H11 | 179.5° | 180.0° |
| F1 | C11 | C10 | C9 | 179.6° | 180.0° |
| F1 | C11 | C12 | H13 | 1.5° | 0.0° |
| F1 | C11 | C10 | H12 | 0.4° | 0.0° |
| C11 | C10 | C9 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | N5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H13 | 178.2° | 180.0° |
| N3 | C7 | N4 | H10 | 180.0° | 179.9° |
| N3 | C7 | N4 | C8 | 0.2° | 0.1° |
| C15 | C8 | N5 | C9 | 0.9° | 0.0° |
| C15 | C8 | N4 | C7 | 0.1° | 0.1° |
| C15 | C8 | N5 | N4 | 179.5° | 180.0° |
| C15 | C8 | N5 | H11 | 179.1° | 180.0° |
| C10 | C9 | N5 | C8 | 179.7° | 180.0° |
| C10 | C9 | N5 | H11 | 0.3° | 0.1° |
| C9 | N5 | C8 | H11 | 180.0° | 180.0° |
| C9 | N5 | C8 | N4 | 179.5° | 180.0° |
| N5 | C9 | C10 | H12 | 0.2° | 0.0° |
| C7 | N4 | C8 | N5 | 179.3° | 179.9° |
| C8 | N4 | C7 | H10 | 179.7° | 180.0° |
| N4 | C8 | N5 | H11 | 0.4° | 0.0° |
| H14 | C13 | C12 | H13 | 1.3° | 0.4° |
| H2 | C2 | C3 | H3 | 51.8° | 48.5° |
| H2 | C2 | C3 | H4 | 67.7° | 169.1° |
| H1 | C2 | C3 | H3 | 170.9° | 71.3° |
| H1 | C2 | C3 | H4 | 51.4° | 49.2° |
| H3 | C3 | C4 | H5 | 179.4° | 67.6° |
| H3 | C3 | C4 | H6 | 59.5° | 53.0° |
| H4 | C3 | C4 | H5 | 59.9° | 172.0° |
| H4 | C3 | C4 | H6 | 60.0° | 67.5° |
| H5 | C4 | C5 | H8 | 38.5° | 51.3° |
| H5 | C4 | C5 | H7 | 157.3° | 170.7° |
| H6 | C4 | C5 | H8 | 81.3° | 69.1° |
| H6 | C4 | C5 | H7 | 37.5° | 50.3° |
