A1PSF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C13 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C15 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C15 | N3 | sing | 1.47Å | 1.47Å | |
| C10 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C9 | sing | 1.35Å | 1.35Å | |
| C14 | O4 | doub | 1.21Å | 1.25Å | |
| C14 | O1 | sing | 1.34Å | 1.25Å | |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | C6 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| O3 | C2 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | N2 | sing | 1.39Å | 1.41Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C1 | sing | 1.46Å | 1.46Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C13 | C12 | 111.3° | 109.5° |
| C16 | C13 | C15 | 109.5° | 109.5° |
| C16 | C13 | C14 | 109.2° | 109.5° |
| C13 | C16 | H20 | 109.5° | 109.5° |
| C13 | C16 | H18 | 109.5° | 109.5° |
| C13 | C16 | H19 | 109.5° | 109.5° |
| C12 | C11 | C10 | 107.8° | 109.3° |
| C11 | C12 | C13 | 111.1° | 109.6° |
| C12 | C11 | H13 | 109.9° | 109.5° |
| C12 | C11 | H12 | 109.9° | 109.4° |
| C11 | C12 | H15 | 109.1° | 109.5° |
| C11 | C12 | H14 | 109.0° | 109.5° |
| C11 | C10 | N3 | 110.4° | 108.8° |
| C10 | C11 | H13 | 109.9° | 109.5° |
| C10 | C11 | H12 | 109.9° | 109.5° |
| C11 | C10 | H10 | 109.3° | 109.5° |
| C11 | C10 | H11 | 109.3° | 109.6° |
| C12 | C13 | C15 | 109.6° | 109.3° |
| C12 | C13 | C14 | 107.2° | 109.5° |
| C13 | C12 | H15 | 109.0° | 109.5° |
| C13 | C12 | H14 | 109.1° | 109.5° |
| C15 | C13 | C14 | 110.0° | 109.5° |
| C13 | C15 | N3 | 110.0° | 108.8° |
| C13 | C15 | H17 | 109.3° | 109.6° |
| C13 | C15 | H16 | 109.3° | 109.6° |
| C13 | C14 | O4 | 116.8° | 120.0° |
| C13 | C14 | O1 | 119.5° | 120.0° |
| C15 | N3 | C10 | 114.0° | 118.7° |
| C15 | N3 | C9 | 120.7° | 120.6° |
| N3 | C15 | H17 | 109.3° | 109.6° |
| N3 | C15 | H16 | 109.3° | 109.6° |
| C10 | N3 | C9 | 125.3° | 120.7° |
| N3 | C10 | H10 | 109.3° | 109.6° |
| N3 | C10 | H11 | 109.3° | 109.7° |
| N3 | C9 | O2 | 123.6° | 120.0° |
| N3 | C9 | C6 | 116.8° | 120.0° |
| O4 | C14 | O1 | 123.7° | 120.0° |
| C14 | O1 | H21 | 109.5° | 117.0° |
| O2 | C9 | C6 | 119.5° | 120.0° |
| C9 | C6 | C7 | 123.2° | 120.1° |
| C9 | C6 | C5 | 116.9° | 120.0° |
| C6 | C7 | C8 | 119.9° | 119.9° |
| C7 | C6 | C5 | 119.8° | 119.9° |
| C6 | C7 | H8 | 120.0° | 120.0° |
| C7 | C8 | C3 | 120.0° | 120.1° |
| C8 | C7 | H8 | 120.1° | 120.1° |
| C7 | C8 | H9 | 120.0° | 120.0° |
| C6 | C5 | C4 | 120.2° | 119.9° |
| C6 | C5 | H7 | 119.9° | 120.1° |
| C8 | C3 | C4 | 119.6° | 120.1° |
| C8 | C3 | N2 | 125.3° | 119.9° |
| C3 | C8 | H9 | 120.0° | 119.9° |
| C5 | C4 | C3 | 120.4° | 120.1° |
| C5 | C4 | H6 | 119.8° | 120.0° |
| C4 | C5 | H7 | 119.9° | 120.1° |
| O3 | C2 | N2 | 125.1° | 120.0° |
| O3 | C2 | N1 | 123.8° | 120.0° |
| C4 | C3 | N2 | 115.0° | 119.9° |
| C3 | C4 | H6 | 119.8° | 119.9° |
| C3 | N2 | C2 | 127.7° | 120.0° |
| C3 | N2 | H5 | 116.2° | 120.0° |
| N2 | C2 | N1 | 111.1° | 120.0° |
| C2 | N2 | H5 | 116.1° | 120.0° |
| C2 | N1 | C1 | 124.4° | 120.0° |
| C2 | N1 | H4 | 117.8° | 120.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| C1 | N1 | H4 | 117.8° | 120.0° |
| H20 | C16 | H18 | 109.5° | 109.4° |
| H20 | C16 | H19 | 109.5° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H17 | C15 | H16 | 109.5° | 109.7° |
| H13 | C11 | H12 | 109.5° | 109.6° |
| H15 | C12 | H14 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.4° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C13 | C12 | C11 | 136.0° | 58.6° |
| C16 | C13 | C12 | C15 | 121.3° | 120.0° |
| C16 | C13 | C12 | C14 | 119.4° | 120.1° |
| C16 | C13 | C15 | C14 | 120.0° | 120.0° |
| C16 | C13 | C15 | N3 | 176.0° | 65.4° |
| C16 | C13 | C14 | O4 | 87.5° | 119.9° |
| C16 | C13 | C14 | O1 | 93.5° | 60.0° |
| C13 | C16 | H20 | H18 | 120.0° | 120.0° |
| C13 | C16 | H20 | H19 | 120.0° | 120.0° |
| C13 | C16 | H18 | H19 | 120.0° | 120.0° |
| C16 | C13 | C15 | H17 | 56.0° | 174.9° |
| C16 | C13 | C15 | H16 | 63.9° | 54.4° |
| C16 | C13 | C12 | H15 | 103.7° | 61.5° |
| C16 | C13 | C12 | H14 | 15.8° | 178.7° |
| C12 | C11 | C10 | H13 | 119.7° | 119.9° |
| C12 | C11 | C10 | H12 | 119.8° | 119.9° |
| C11 | C12 | C13 | H15 | 120.3° | 120.1° |
| C11 | C12 | C13 | H14 | 120.2° | 120.1° |
| C11 | C12 | C13 | C15 | 14.7° | 61.4° |
| C11 | C12 | C13 | C14 | 104.6° | 178.7° |
| C12 | C11 | C10 | N3 | 67.7° | 54.7° |
| C12 | C11 | H13 | H12 | 120.8° | 120.1° |
| C11 | C12 | H15 | H14 | 119.2° | 120.0° |
| C12 | C11 | C10 | H10 | 172.1° | 174.4° |
| C12 | C11 | C10 | H11 | 52.4° | 65.2° |
| C10 | C11 | C12 | C13 | 45.9° | 61.4° |
| C11 | C10 | N3 | C15 | 20.8° | 53.7° |
| C11 | C10 | N3 | H10 | 120.2° | 119.7° |
| C11 | C10 | N3 | H11 | 120.2° | 119.9° |
| C11 | C10 | N3 | C9 | 160.7° | 126.4° |
| C10 | C11 | H13 | H12 | 120.8° | 120.1° |
| C10 | C11 | C12 | H15 | 74.3° | 178.6° |
| C10 | C11 | C12 | H14 | 166.2° | 58.7° |
| C11 | C10 | H10 | H11 | 119.6° | 120.3° |
| C12 | C13 | C15 | C14 | 117.7° | 119.9° |
| C12 | C13 | C15 | N3 | 61.6° | 54.6° |
| C12 | C13 | C14 | O4 | 33.1° | 0.2° |
| C12 | C13 | C14 | O1 | 145.9° | 179.9° |
| C12 | C13 | C16 | H20 | 180.0° | 179.8° |
| C12 | C13 | C16 | H18 | 60.0° | 60.2° |
| C12 | C13 | C16 | H19 | 60.0° | 59.9° |
| C12 | C13 | C15 | H17 | 178.3° | 65.1° |
| C12 | C13 | C15 | H16 | 58.5° | 174.4° |
| C13 | C12 | C11 | H13 | 73.8° | 58.6° |
| C13 | C12 | C11 | H12 | 165.7° | 178.7° |
| C13 | C12 | H15 | H14 | 119.2° | 119.9° |
| C13 | C15 | N3 | H17 | 120.1° | 119.8° |
| C13 | C15 | N3 | H16 | 120.1° | 119.8° |
| C13 | C15 | N3 | C10 | 42.3° | 53.6° |
| C13 | C15 | N3 | C9 | 136.2° | 126.5° |
| C15 | C13 | C14 | O4 | 152.3° | 120.0° |
| C15 | C13 | C14 | O1 | 26.7° | 60.0° |
| C15 | C13 | C16 | H20 | 58.7° | 60.0° |
| C15 | C13 | C16 | H18 | 178.7° | 180.0° |
| C15 | C13 | C16 | H19 | 61.3° | 60.0° |
| C13 | C15 | H17 | H16 | 119.8° | 120.4° |
| C15 | C13 | C12 | H15 | 135.0° | 178.6° |
| C15 | C13 | C12 | H14 | 105.5° | 58.7° |
| C14 | C13 | C15 | N3 | 56.0° | 174.6° |
| C13 | C14 | O4 | O1 | 178.9° | 179.9° |
| C14 | C13 | C16 | H20 | 61.8° | 60.0° |
| C14 | C13 | C16 | H18 | 58.2° | 59.9° |
| C14 | C13 | C16 | H19 | 178.2° | 180.0° |
| C14 | C13 | C15 | H17 | 64.0° | 54.8° |
| C14 | C13 | C15 | H16 | 176.1° | 65.6° |
| C14 | C13 | C12 | H15 | 15.6° | 58.6° |
| C14 | C13 | C12 | H14 | 135.1° | 61.2° |
| C13 | C14 | O1 | H21 | 178.9° | 180.0° |
| C15 | N3 | C10 | C9 | 178.4° | 179.9° |
| C15 | N3 | C9 | O2 | 0.2° | 4.6° |
| C15 | N3 | C9 | C6 | 177.7° | 175.3° |
| N3 | C15 | H17 | H16 | 119.8° | 120.3° |
| C15 | N3 | C10 | H10 | 141.0° | 173.4° |
| C15 | N3 | C10 | H11 | 99.3° | 66.2° |
| C10 | N3 | C9 | O2 | 178.1° | 175.3° |
| C10 | N3 | C9 | C6 | 0.7° | 4.8° |
| C10 | N3 | C15 | H17 | 162.4° | 66.1° |
| C10 | N3 | C15 | H16 | 77.8° | 173.5° |
| N3 | C10 | C11 | H13 | 52.0° | 65.2° |
| N3 | C10 | C11 | H12 | 172.5° | 174.6° |
| N3 | C10 | H10 | H11 | 119.6° | 120.4° |
| N3 | C9 | O2 | C6 | 177.4° | 179.9° |
| N3 | C9 | C6 | C7 | 68.4° | 133.6° |
| N3 | C9 | C6 | C5 | 110.0° | 46.4° |
| C9 | N3 | C15 | H17 | 16.1° | 113.8° |
| C9 | N3 | C15 | H16 | 103.7° | 6.6° |
| C9 | N3 | C10 | H10 | 40.6° | 6.7° |
| C9 | N3 | C10 | H11 | 79.1° | 113.7° |
| O4 | C14 | O1 | H21 | 0.0° | 0.1° |
| O2 | C9 | C6 | C7 | 114.0° | 46.4° |
| O2 | C9 | C6 | C5 | 67.6° | 133.6° |
| C9 | C6 | C7 | C5 | 178.3° | 180.0° |
| C9 | C6 | C7 | C8 | 179.0° | 179.8° |
| C9 | C6 | C5 | C4 | 179.1° | 180.0° |
| C9 | C6 | C5 | H7 | 0.9° | 0.0° |
| C9 | C6 | C7 | H8 | 1.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.8° |
| C6 | C7 | C8 | C3 | 0.4° | 0.5° |
| C7 | C6 | C5 | C4 | 0.7° | 0.0° |
| C7 | C6 | C5 | H7 | 179.3° | 180.0° |
| C6 | C7 | C8 | H9 | 179.6° | 180.0° |
| C8 | C7 | C6 | C5 | 0.7° | 0.2° |
| C7 | C8 | C3 | H9 | 180.0° | 179.5° |
| C7 | C8 | C3 | C4 | 1.4° | 0.5° |
| C7 | C8 | C3 | N2 | 178.5° | 179.8° |
| C6 | C5 | C4 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C5 | C4 | H6 | 179.6° | 180.0° |
| C5 | C6 | C7 | H8 | 179.3° | 180.0° |
| C8 | C3 | C4 | C5 | 1.5° | 0.2° |
| C8 | C3 | C4 | N2 | 177.4° | 179.7° |
| C8 | C3 | N2 | C2 | 24.5° | 28.8° |
| C8 | C3 | C4 | H6 | 178.5° | 179.8° |
| C3 | C8 | C7 | H8 | 179.6° | 179.7° |
| C8 | C3 | N2 | H5 | 155.5° | 151.3° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | N2 | 178.8° | 180.0° |
| O3 | C2 | N2 | C3 | 2.5° | 5.3° |
| O3 | C2 | N2 | N1 | 179.3° | 179.9° |
| O3 | C2 | N1 | C1 | 0.3° | 0.0° |
| O3 | C2 | N1 | H4 | 179.7° | 180.0° |
| O3 | C2 | N2 | H5 | 177.5° | 174.6° |
| C4 | C3 | N2 | C2 | 152.7° | 151.5° |
| C3 | C4 | C5 | H7 | 179.6° | 180.0° |
| C4 | C3 | C8 | H9 | 178.6° | 180.0° |
| C4 | C3 | N2 | H5 | 27.3° | 28.4° |
| C3 | N2 | C2 | H5 | 180.0° | 179.9° |
| C3 | N2 | C2 | N1 | 178.2° | 174.7° |
| N2 | C3 | C4 | H6 | 1.2° | 0.0° |
| N2 | C3 | C8 | H9 | 1.5° | 0.2° |
| N2 | C2 | N1 | C1 | 179.0° | 180.0° |
| N2 | C2 | N1 | H4 | 1.0° | 0.0° |
| C2 | N1 | C1 | H4 | 180.0° | 180.0° |
| C2 | N1 | C1 | H2 | 180.0° | 180.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C2 | N1 | C1 | H1 | 60.0° | 60.0° |
| N1 | C2 | N2 | H5 | 1.8° | 5.4° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| H20 | C16 | H18 | H19 | 120.0° | 119.9° |
| H13 | C11 | C12 | H15 | 166.0° | 61.5° |
| H13 | C11 | C12 | H14 | 46.5° | 178.6° |
| H13 | C11 | C10 | H10 | 68.2° | 54.5° |
| H13 | C11 | C10 | H11 | 172.2° | 174.9° |
| H12 | C11 | C12 | H15 | 45.4° | 58.7° |
| H12 | C11 | C12 | H14 | 74.1° | 61.2° |
| H12 | C11 | C10 | H10 | 52.4° | 65.7° |
| H12 | C11 | C10 | H11 | 67.3° | 54.7° |
| H2 | C1 | H3 | H1 | 120.0° | 119.9° |
| H2 | C1 | N1 | H4 | 0.0° | 0.0° |
| H3 | C1 | N1 | H4 | 120.0° | 120.0° |
| H1 | C1 | N1 | H4 | 120.0° | 120.0° |
| H6 | C4 | C5 | H7 | 0.4° | 0.0° |
| H8 | C7 | C8 | H9 | 0.4° | 0.2° |
