A1PRR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | N1 | sing | 1.46Å | 1.47Å | |
| C5 | O1 | sing | 1.43Å | 1.41Å | |
| N1 | C6 | sing | 1.38Å | 1.40Å | |
| C6 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
| C13 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| N5 | C11 | sing | 1.31Å | 1.40Å | Aromatic |
| N5 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.45Å | |
| C9 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.76Å | Aromatic |
| C7 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.4° | 109.5° |
| C1 | C2 | C4 | 112.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.9° | 109.5° |
| C3 | C2 | C4 | 112.3° | 109.5° |
| C3 | C2 | H4 | 107.8° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C4 | C5 | 113.6° | 109.5° |
| C2 | C4 | N1 | 112.0° | 109.5° |
| C4 | C2 | H4 | 107.7° | 109.5° |
| C2 | C4 | H8 | 106.4° | 109.5° |
| C5 | C4 | N1 | 110.4° | 109.5° |
| C4 | C5 | O1 | 112.6° | 109.5° |
| C5 | C4 | H8 | 106.6° | 109.5° |
| C4 | C5 | H10 | 108.7° | 109.5° |
| C4 | C5 | H9 | 108.7° | 109.5° |
| C4 | N1 | C6 | 123.0° | 120.0° |
| N1 | C4 | H8 | 107.4° | 109.5° |
| C4 | N1 | H12 | 106.0° | 120.0° |
| O1 | C5 | H10 | 108.7° | 109.5° |
| O1 | C5 | H9 | 108.7° | 109.4° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| N1 | C6 | N2 | 120.1° | 120.9° |
| N1 | C6 | C14 | 121.2° | 120.8° |
| C6 | N1 | H12 | 106.0° | 120.0° |
| N2 | C6 | C14 | 118.7° | 118.3° |
| C6 | N2 | C7 | 119.2° | 121.1° |
| C6 | C14 | C13 | 137.1° | 134.9° |
| C6 | C14 | C8 | 115.1° | 118.6° |
| C14 | C13 | C9 | 106.6° | 106.8° |
| C13 | C14 | C8 | 107.8° | 106.5° |
| C14 | C13 | H17 | 126.7° | 126.6° |
| C13 | C9 | C10 | 129.8° | 125.3° |
| C13 | C9 | N4 | 109.1° | 109.4° |
| C9 | C13 | H17 | 126.7° | 126.6° |
| N2 | C7 | N3 | 128.9° | 122.7° |
| N2 | C7 | H13 | 115.6° | 118.6° |
| C14 | C8 | N4 | 106.4° | 107.5° |
| C14 | C8 | N3 | 126.5° | 118.5° |
| C11 | N5 | C10 | 112.5° | 117.0° |
| N5 | C11 | C12 | 113.2° | 115.9° |
| N5 | C11 | H15 | 123.4° | 122.1° |
| N5 | C10 | C9 | 124.6° | 125.5° |
| N5 | C10 | S1 | 113.7° | 109.0° |
| C11 | C12 | S1 | 112.1° | 108.2° |
| C12 | C11 | H15 | 123.4° | 122.1° |
| C11 | C12 | H16 | 123.9° | 125.9° |
| C10 | C9 | N4 | 121.0° | 125.3° |
| C9 | C10 | S1 | 121.7° | 125.5° |
| C9 | N4 | C8 | 110.1° | 109.9° |
| C9 | N4 | H14 | 125.0° | 125.0° |
| C10 | S1 | C12 | 88.6° | 89.9° |
| C7 | N3 | C8 | 111.6° | 120.8° |
| N3 | C7 | H13 | 115.6° | 118.6° |
| N4 | C8 | N3 | 127.2° | 134.0° |
| C8 | N4 | H14 | 124.9° | 125.1° |
| S1 | C12 | H16 | 123.9° | 125.9° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.4° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 125.0° | 120.0° |
| C1 | C2 | C3 | H4 | 116.5° | 120.0° |
| C1 | C2 | C4 | H4 | 118.7° | 120.0° |
| C1 | C2 | C4 | C5 | 50.7° | 180.0° |
| C1 | C2 | C4 | N1 | 176.6° | 60.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H7 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C1 | C2 | C4 | H8 | 66.3° | 60.0° |
| C3 | C2 | C4 | H4 | 118.6° | 120.0° |
| C3 | C2 | C4 | C5 | 173.4° | 60.0° |
| C3 | C2 | C4 | N1 | 60.7° | 180.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C3 | C2 | C4 | H8 | 56.4° | 60.0° |
| C2 | C4 | C5 | N1 | 126.8° | 120.0° |
| C2 | C4 | C5 | H8 | 116.9° | 120.0° |
| C2 | C4 | N1 | H8 | 116.5° | 120.0° |
| C2 | C4 | C5 | O1 | 165.5° | 55.0° |
| C2 | C4 | N1 | C6 | 144.5° | 85.0° |
| C4 | C2 | C1 | H3 | 55.1° | 180.0° |
| C4 | C2 | C1 | H2 | 175.1° | 60.0° |
| C4 | C2 | C1 | H1 | 64.9° | 60.0° |
| C4 | C2 | C3 | H7 | 55.0° | 60.0° |
| C4 | C2 | C3 | H6 | 65.0° | 60.0° |
| C4 | C2 | C3 | H5 | 175.0° | 180.0° |
| C2 | C4 | C5 | H10 | 45.1° | 65.0° |
| C2 | C4 | C5 | H9 | 74.0° | 175.0° |
| C2 | C4 | N1 | H12 | 22.6° | 95.0° |
| C5 | C4 | N1 | H8 | 115.8° | 120.0° |
| C4 | C5 | O1 | H10 | 120.5° | 120.0° |
| C4 | C5 | O1 | H9 | 120.5° | 120.0° |
| C5 | C4 | N1 | C6 | 87.8° | 155.0° |
| C5 | C4 | C2 | H4 | 68.1° | 60.0° |
| C4 | C5 | H10 | H9 | 118.6° | 120.0° |
| C5 | C4 | N1 | H12 | 150.3° | 25.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| N1 | C4 | C5 | O1 | 38.7° | 65.0° |
| C4 | N1 | C6 | H12 | 121.9° | 179.9° |
| C4 | N1 | C6 | N2 | 28.9° | 0.1° |
| C4 | N1 | C6 | C14 | 151.1° | 180.0° |
| N1 | C4 | C2 | H4 | 57.9° | 60.0° |
| N1 | C4 | C5 | H10 | 81.7° | 175.0° |
| N1 | C4 | C5 | H9 | 159.2° | 55.0° |
| O1 | C5 | C4 | H8 | 77.6° | 175.0° |
| O1 | C5 | H10 | H9 | 118.6° | 120.0° |
| N1 | C6 | N2 | C14 | 180.0° | 179.9° |
| N1 | C6 | C14 | C13 | 0.9° | 0.0° |
| N1 | C6 | N2 | C7 | 179.9° | 180.0° |
| N1 | C6 | C14 | C8 | 179.9° | 179.9° |
| C6 | N1 | C4 | H8 | 28.0° | 35.0° |
| N2 | C6 | C14 | C13 | 179.1° | 180.0° |
| N2 | C6 | C14 | C8 | 0.1° | 0.0° |
| C6 | N2 | C7 | N3 | 0.1° | 0.1° |
| C6 | N2 | C7 | H13 | 179.9° | 180.0° |
| N2 | C6 | N1 | H12 | 93.0° | 180.0° |
| C6 | C14 | C13 | C8 | 179.1° | 179.9° |
| C6 | C14 | C13 | C9 | 179.8° | 180.0° |
| C14 | C6 | N2 | C7 | 0.0° | 0.0° |
| C6 | C14 | C8 | N4 | 179.9° | 180.0° |
| C6 | C14 | C8 | N3 | 0.1° | 0.1° |
| C6 | C14 | C13 | H17 | 0.2° | 0.2° |
| C14 | C6 | N1 | H12 | 87.0° | 0.1° |
| C14 | C13 | C9 | H17 | 180.0° | 179.8° |
| C14 | C13 | C9 | C10 | 179.5° | 179.9° |
| C14 | C13 | C9 | N4 | 0.5° | 0.0° |
| C13 | C14 | C8 | N4 | 0.7° | 0.0° |
| C13 | C14 | C8 | N3 | 179.4° | 180.0° |
| C9 | C13 | C14 | C8 | 0.7° | 0.0° |
| C13 | C9 | C10 | N5 | 9.2° | 0.4° |
| C13 | C9 | C10 | N4 | 178.9° | 179.9° |
| C13 | C9 | C10 | S1 | 169.4° | 180.0° |
| C13 | C9 | N4 | C8 | 0.1° | 0.0° |
| C13 | C9 | N4 | H14 | 179.9° | 179.9° |
| N2 | C7 | N3 | H13 | 180.0° | 179.9° |
| N2 | C7 | N3 | C8 | 0.0° | 0.0° |
| C14 | C8 | N4 | C9 | 0.3° | 0.0° |
| C14 | C8 | N3 | C7 | 0.1° | 0.1° |
| C14 | C8 | N4 | N3 | 179.9° | 179.9° |
| C8 | C14 | C13 | H17 | 179.3° | 179.7° |
| C14 | C8 | N4 | H14 | 179.6° | 179.9° |
| N5 | C11 | C12 | H15 | 180.0° | 179.7° |
| C11 | N5 | C10 | C9 | 178.9° | 179.9° |
| C11 | N5 | C10 | S1 | 0.3° | 0.3° |
| N5 | C11 | C12 | S1 | 0.0° | 0.3° |
| N5 | C11 | C12 | H16 | 180.0° | 179.8° |
| C10 | N5 | C11 | C12 | 0.2° | 0.0° |
| N5 | C10 | C9 | S1 | 178.6° | 179.6° |
| N5 | C10 | C9 | N4 | 172.0° | 179.6° |
| N5 | C10 | S1 | C12 | 0.2° | 0.3° |
| C10 | N5 | C11 | H15 | 179.8° | 179.7° |
| C11 | C12 | S1 | C10 | 0.1° | 0.3° |
| C11 | C12 | S1 | H16 | 180.0° | 180.0° |
| C10 | C9 | N4 | C8 | 179.2° | 179.9° |
| C9 | C10 | S1 | C12 | 178.9° | 180.0° |
| C10 | C9 | C13 | H17 | 0.5° | 0.3° |
| C10 | C9 | N4 | H14 | 0.8° | 0.0° |
| N4 | C9 | C10 | S1 | 9.5° | 0.1° |
| C9 | N4 | C8 | H14 | 180.0° | 179.9° |
| C9 | N4 | C8 | N3 | 179.8° | 180.0° |
| N4 | C9 | C13 | H17 | 179.5° | 179.7° |
| C10 | S1 | C12 | H16 | 179.9° | 179.7° |
| C7 | N3 | C8 | N4 | 180.0° | 180.0° |
| C8 | N3 | C7 | H13 | 179.9° | 180.0° |
| N3 | C8 | N4 | H14 | 0.3° | 0.0° |
| S1 | C12 | C11 | H15 | 180.0° | 180.0° |
| H15 | C11 | C12 | H16 | 0.0° | 0.0° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 63.5° | 60.0° |
| H2 | C1 | C2 | H4 | 56.5° | 60.0° |
| H1 | C1 | C2 | H4 | 176.5° | 180.0° |
| H4 | C2 | C3 | H7 | 63.5° | 180.0° |
| H4 | C2 | C3 | H6 | 176.5° | 60.0° |
| H4 | C2 | C3 | H5 | 56.5° | 60.0° |
| H4 | C2 | C4 | H8 | 175.0° | 180.0° |
| H7 | C3 | H6 | H5 | 120.0° | 120.0° |
| H8 | C4 | C5 | H10 | 161.9° | 55.0° |
| H8 | C4 | C5 | H9 | 42.9° | 65.0° |
| H8 | C4 | N1 | H12 | 93.9° | 145.0° |
| H10 | C5 | O1 | H11 | 59.5° | 60.0° |
| H9 | C5 | O1 | H11 | 59.6° | 60.0° |
