A1PRS
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 | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | O1 | sing | 1.43Å | 1.41Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.38Å | 1.39Å | |
| N4 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C10 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C8 | N3 | doub | 1.34Å | 1.34Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | 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 | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | 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 | 110.9° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.4° | 109.4° |
| C3 | C2 | C4 | 112.2° | 109.5° |
| C3 | C2 | H4 | 108.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C4 | C5 | 112.1° | 109.5° |
| C2 | C4 | N1 | 110.1° | 109.5° |
| C4 | C2 | H4 | 108.4° | 109.5° |
| C2 | C4 | H8 | 108.0° | 109.4° |
| C4 | C5 | O1 | 111.5° | 109.4° |
| C5 | C4 | N1 | 109.5° | 109.5° |
| C5 | C4 | H8 | 108.0° | 109.5° |
| C4 | C5 | H10 | 109.0° | 109.4° |
| C4 | C5 | H9 | 108.9° | 109.4° |
| O1 | C5 | H10 | 109.0° | 109.5° |
| O1 | C5 | H9 | 109.0° | 109.5° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 121.4° | 120.0° |
| N1 | C4 | H8 | 109.1° | 109.5° |
| C4 | N1 | H12 | 106.4° | 120.0° |
| N1 | C6 | C11 | 120.4° | 120.7° |
| N1 | C6 | N2 | 120.4° | 120.7° |
| C6 | N1 | H12 | 106.4° | 120.1° |
| C11 | N4 | C10 | 109.3° | 109.8° |
| N4 | C11 | C6 | 134.3° | 134.6° |
| N4 | C11 | C8 | 107.3° | 107.3° |
| C11 | N4 | H16 | 125.4° | 125.1° |
| N4 | C10 | C9 | 109.5° | 109.8° |
| N4 | C10 | H15 | 125.2° | 125.1° |
| C10 | N4 | H16 | 125.3° | 125.1° |
| C11 | C6 | N2 | 119.2° | 118.6° |
| C6 | C11 | C8 | 118.4° | 118.1° |
| C6 | N2 | C7 | 117.4° | 121.4° |
| C11 | C8 | C9 | 106.8° | 106.0° |
| C11 | C8 | N3 | 121.9° | 119.1° |
| C10 | C9 | C8 | 107.0° | 107.1° |
| C9 | C10 | H15 | 125.2° | 125.1° |
| C10 | C9 | H14 | 126.5° | 126.4° |
| N2 | C7 | N3 | 128.5° | 122.3° |
| N2 | C7 | H13 | 115.7° | 118.8° |
| C9 | C8 | N3 | 131.3° | 134.9° |
| C8 | C9 | H14 | 126.5° | 126.5° |
| C8 | N3 | C7 | 114.6° | 120.4° |
| N3 | C7 | H13 | 115.7° | 118.8° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H7 | 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 | 122.8° | 120.0° |
| C1 | C2 | C3 | H4 | 117.5° | 119.9° |
| C1 | C2 | C4 | H4 | 118.9° | 120.0° |
| C1 | C2 | C4 | C5 | 67.1° | 180.0° |
| C1 | C2 | C4 | N1 | 170.9° | 60.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.1° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C1 | C2 | C4 | H8 | 51.8° | 60.1° |
| C3 | C2 | C4 | H4 | 119.7° | 120.0° |
| C3 | C2 | C4 | C5 | 171.6° | 60.0° |
| C3 | C2 | C4 | N1 | 49.5° | 180.0° |
| C3 | C2 | C1 | H3 | 180.0° | 59.9° |
| C3 | C2 | C1 | H1 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.1° |
| C3 | C2 | C4 | H8 | 69.5° | 60.0° |
| C2 | C4 | C5 | N1 | 122.4° | 120.0° |
| C2 | C4 | C5 | H8 | 118.9° | 120.0° |
| C2 | C4 | C5 | O1 | 177.6° | 55.0° |
| C2 | C4 | N1 | H8 | 118.3° | 120.0° |
| C2 | C4 | N1 | C6 | 134.3° | 85.0° |
| C4 | C2 | C1 | H3 | 56.4° | 180.0° |
| C4 | C2 | C1 | H1 | 176.5° | 60.0° |
| C4 | C2 | C1 | H2 | 63.6° | 60.1° |
| C4 | C2 | C3 | H6 | 57.2° | 60.0° |
| C4 | C2 | C3 | H7 | 62.8° | 60.0° |
| C4 | C2 | C3 | H5 | 177.2° | 180.0° |
| C2 | C4 | C5 | H10 | 57.3° | 65.0° |
| C2 | C4 | C5 | H9 | 62.1° | 175.0° |
| C2 | C4 | N1 | H12 | 12.6° | 95.0° |
| C4 | C5 | O1 | H10 | 120.3° | 120.0° |
| C4 | C5 | O1 | H9 | 120.3° | 120.0° |
| C5 | C4 | N1 | H8 | 118.0° | 120.0° |
| C5 | C4 | N1 | C6 | 102.0° | 155.0° |
| C5 | C4 | C2 | H4 | 51.9° | 60.0° |
| C4 | C5 | H10 | H9 | 119.0° | 120.0° |
| C5 | C4 | N1 | H12 | 136.3° | 25.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 55.2° | 65.0° |
| O1 | C5 | C4 | H8 | 63.5° | 175.0° |
| O1 | C5 | H10 | H9 | 119.1° | 120.1° |
| C4 | N1 | C6 | H12 | 121.7° | 180.0° |
| C4 | N1 | C6 | C11 | 173.5° | 180.0° |
| C4 | N1 | C6 | N2 | 5.7° | 0.0° |
| N1 | C4 | C2 | H4 | 70.2° | 60.0° |
| N1 | C4 | C5 | H10 | 65.2° | 175.0° |
| N1 | C4 | C5 | H9 | 175.5° | 55.0° |
| N1 | C6 | C11 | N4 | 0.6° | 0.3° |
| N1 | C6 | C11 | N2 | 179.2° | 180.0° |
| N1 | C6 | C11 | C8 | 179.2° | 180.0° |
| N1 | C6 | N2 | C7 | 179.7° | 180.0° |
| C6 | N1 | C4 | H8 | 16.0° | 35.0° |
| C11 | N4 | C10 | H16 | 180.0° | 179.6° |
| N4 | C11 | C6 | C8 | 179.8° | 179.7° |
| N4 | C11 | C6 | N2 | 179.8° | 179.7° |
| C11 | N4 | C10 | C9 | 0.1° | 0.4° |
| N4 | C11 | C8 | C9 | 0.0° | 0.2° |
| N4 | C11 | C8 | N3 | 179.8° | 179.8° |
| C11 | N4 | C10 | H15 | 179.9° | 179.9° |
| C10 | N4 | C11 | C6 | 179.9° | 179.9° |
| C10 | N4 | C11 | C8 | 0.1° | 0.4° |
| N4 | C10 | C9 | H15 | 180.0° | 179.7° |
| N4 | C10 | C9 | C8 | 0.1° | 0.2° |
| N4 | C10 | C9 | H14 | 179.9° | 180.0° |
| C11 | C6 | N2 | C7 | 0.5° | 0.0° |
| C6 | C11 | C8 | C9 | 179.9° | 180.0° |
| C6 | C11 | C8 | N3 | 0.3° | 0.0° |
| C11 | C6 | N1 | H12 | 64.8° | 0.0° |
| C6 | C11 | N4 | H16 | 0.1° | 0.3° |
| N2 | C6 | C11 | C8 | 0.0° | 0.0° |
| C6 | N2 | C7 | N3 | 0.9° | 0.0° |
| C6 | N2 | C7 | H13 | 179.1° | 180.0° |
| N2 | C6 | N1 | H12 | 116.0° | 180.0° |
| C11 | C8 | C9 | C10 | 0.0° | 0.0° |
| C11 | C8 | C9 | N3 | 179.8° | 180.0° |
| C11 | C8 | N3 | C7 | 0.1° | 0.0° |
| C11 | C8 | C9 | H14 | 180.0° | 179.8° |
| C8 | C11 | N4 | H16 | 179.9° | 180.0° |
| C10 | C9 | C8 | H14 | 180.0° | 179.8° |
| C10 | C9 | C8 | N3 | 179.7° | 180.0° |
| C9 | C10 | N4 | H16 | 179.9° | 180.0° |
| N2 | C7 | N3 | C8 | 0.6° | 0.0° |
| N2 | C7 | N3 | H13 | 180.0° | 180.0° |
| C9 | C8 | N3 | C7 | 179.8° | 180.0° |
| C8 | C9 | C10 | H15 | 179.9° | 180.0° |
| C8 | N3 | C7 | H13 | 179.4° | 180.0° |
| N3 | C8 | C9 | H14 | 0.3° | 0.2° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 62.5° | 60.0° |
| H1 | C1 | C2 | H4 | 57.6° | 60.0° |
| H2 | C1 | C2 | H4 | 177.5° | 179.9° |
| H15 | C10 | C9 | H14 | 0.1° | 0.3° |
| H15 | C10 | N4 | H16 | 0.1° | 0.3° |
| H4 | C2 | C3 | H6 | 62.5° | 180.0° |
| H4 | C2 | C3 | H7 | 177.5° | 60.1° |
| H4 | C2 | C3 | H5 | 57.5° | 60.0° |
| H4 | C2 | C4 | H8 | 170.7° | 180.0° |
| H6 | C3 | H7 | H5 | 120.0° | 120.0° |
| H8 | C4 | C5 | H10 | 176.1° | 55.0° |
| H8 | C4 | C5 | H9 | 56.8° | 65.1° |
| H8 | C4 | N1 | H12 | 105.7° | 145.0° |
| H10 | C5 | O1 | H11 | 59.7° | 60.1° |
| H9 | C5 | O1 | H11 | 59.7° | 60.0° |
