A1PRT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | N4 | sing | 1.48Å | 1.45Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| N4 | C1 | sing | 1.35Å | 1.41Å | |
| N4 | C10 | sing | 1.48Å | 1.46Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | O2 | sing | 1.43Å | 1.41Å | |
| C2 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.46Å | 1.44Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| C7 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | N4 | 85.9° | 86.2° |
| C8 | C9 | C10 | 90.6° | 86.3° |
| C9 | C8 | H6 | 115.0° | 113.7° |
| C9 | C8 | H5 | 115.0° | 113.8° |
| C8 | C9 | H8 | 114.0° | 113.8° |
| C8 | C9 | H7 | 114.0° | 113.7° |
| C8 | N4 | C1 | 129.2° | 134.5° |
| C8 | N4 | C10 | 97.4° | 90.9° |
| N4 | C8 | H6 | 115.0° | 113.8° |
| N4 | C8 | H5 | 115.0° | 113.7° |
| C9 | C10 | N4 | 85.3° | 86.3° |
| C9 | C10 | C11 | 119.5° | 113.8° |
| C9 | C10 | H9 | 111.3° | 113.8° |
| C10 | C9 | H8 | 114.0° | 113.7° |
| C10 | C9 | H7 | 114.0° | 113.8° |
| O1 | C1 | N4 | 120.8° | 120.0° |
| O1 | C1 | C2 | 118.9° | 120.0° |
| C1 | N4 | C10 | 133.4° | 134.6° |
| N4 | C1 | C2 | 120.2° | 120.0° |
| N4 | C10 | C11 | 114.4° | 113.8° |
| N4 | C10 | H9 | 112.5° | 113.8° |
| C1 | C2 | C7 | 121.2° | 120.9° |
| C1 | C2 | N1 | 120.3° | 120.9° |
| C10 | C11 | O2 | 108.3° | 109.5° |
| C10 | C11 | H11 | 109.8° | 109.5° |
| C10 | C11 | H10 | 109.7° | 109.4° |
| C11 | C10 | H9 | 111.5° | 112.9° |
| O2 | C11 | H11 | 109.8° | 109.5° |
| O2 | C11 | H10 | 109.8° | 109.5° |
| C11 | O2 | H12 | 109.5° | 114.0° |
| C7 | C2 | N1 | 118.5° | 118.2° |
| C2 | C7 | C6 | 137.7° | 135.3° |
| C2 | C7 | C4 | 115.3° | 118.6° |
| C2 | N1 | C3 | 119.5° | 121.1° |
| C7 | C6 | C5 | 107.2° | 106.9° |
| C6 | C7 | C4 | 106.9° | 106.1° |
| C7 | C6 | H4 | 126.4° | 126.5° |
| C6 | C5 | N3 | 108.8° | 110.0° |
| C6 | C5 | H3 | 125.6° | 125.0° |
| C5 | C6 | H4 | 126.4° | 126.6° |
| C7 | C4 | N3 | 106.9° | 107.0° |
| C7 | C4 | N2 | 126.2° | 118.5° |
| N1 | C3 | N2 | 128.4° | 122.9° |
| N1 | C3 | H1 | 115.8° | 118.6° |
| C5 | N3 | C4 | 110.1° | 110.0° |
| N3 | C5 | H3 | 125.6° | 125.0° |
| C5 | N3 | H2 | 124.9° | 125.1° |
| N3 | C4 | N2 | 126.9° | 134.5° |
| C4 | N3 | H2 | 124.9° | 124.9° |
| C4 | N2 | C3 | 112.1° | 120.8° |
| N2 | C3 | H1 | 115.8° | 118.6° |
| H11 | C11 | H10 | 109.5° | 109.5° |
| H6 | C8 | H5 | 109.5° | 113.0° |
| H8 | C9 | H7 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | N4 | H6 | 115.7° | 114.3° |
| C9 | C8 | N4 | H5 | 115.7° | 114.4° |
| C8 | C9 | C10 | H8 | 116.7° | 114.4° |
| C8 | C9 | C10 | H7 | 116.7° | 114.3° |
| C9 | C8 | N4 | C1 | 170.7° | 155.3° |
| C9 | C8 | N4 | C10 | 7.3° | 24.6° |
| C8 | C9 | C10 | C11 | 108.5° | 138.0° |
| C8 | C9 | C10 | H9 | 119.2° | 90.8° |
| C9 | C8 | H6 | H5 | 131.2° | 131.8° |
| C8 | C9 | H8 | H7 | 128.9° | 131.6° |
| C8 | N4 | C1 | O1 | 1.3° | 179.9° |
| C8 | N4 | C1 | C10 | 177.4° | 179.9° |
| C8 | N4 | C1 | C2 | 179.2° | 0.0° |
| C8 | N4 | C10 | C11 | 113.0° | 138.9° |
| C8 | N4 | C10 | H9 | 118.4° | 89.8° |
| N4 | C8 | H6 | H5 | 131.2° | 131.7° |
| N4 | C8 | C9 | H8 | 109.8° | 90.8° |
| N4 | C8 | C9 | H7 | 123.6° | 138.0° |
| C9 | C10 | N4 | C1 | 170.6° | 155.3° |
| C9 | C10 | N4 | C11 | 120.3° | 114.4° |
| C9 | C10 | N4 | H9 | 111.1° | 114.4° |
| C9 | C10 | C11 | H9 | 132.2° | 131.7° |
| C9 | C10 | C11 | O2 | 82.1° | 33.6° |
| C9 | C10 | C11 | H11 | 37.8° | 153.6° |
| C9 | C10 | C11 | H10 | 158.1° | 86.3° |
| C10 | C9 | C8 | H6 | 108.8° | 137.9° |
| C10 | C9 | C8 | H5 | 122.6° | 90.7° |
| C10 | C9 | H8 | H7 | 129.0° | 131.8° |
| O1 | C1 | N4 | C2 | 179.5° | 179.9° |
| O1 | C1 | N4 | C10 | 178.6° | 0.2° |
| O1 | C1 | C2 | C7 | 9.9° | 0.0° |
| O1 | C1 | C2 | N1 | 170.0° | 179.8° |
| C1 | N4 | C10 | C11 | 69.1° | 41.0° |
| N4 | C1 | C2 | C7 | 169.6° | 180.0° |
| N4 | C1 | C2 | N1 | 10.5° | 0.3° |
| C1 | N4 | C10 | H9 | 59.5° | 90.3° |
| C1 | N4 | C8 | H6 | 73.5° | 41.0° |
| C1 | N4 | C8 | H5 | 55.0° | 90.3° |
| C10 | N4 | C1 | C2 | 1.8° | 179.9° |
| N4 | C10 | C11 | H9 | 129.1° | 131.7° |
| N4 | C10 | C11 | O2 | 179.2° | 63.0° |
| N4 | C10 | C11 | H11 | 61.0° | 57.0° |
| N4 | C10 | C11 | H10 | 59.4° | 177.0° |
| C10 | N4 | C8 | H6 | 108.4° | 138.9° |
| C10 | N4 | C8 | H5 | 123.1° | 89.8° |
| N4 | C10 | C9 | H8 | 109.8° | 90.8° |
| N4 | C10 | C9 | H7 | 123.5° | 137.9° |
| C1 | C2 | C7 | N1 | 179.9° | 179.7° |
| C1 | C2 | C7 | C6 | 0.3° | 0.0° |
| C1 | C2 | C7 | C4 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 179.7° | 180.0° |
| C10 | C11 | O2 | H11 | 119.8° | 120.0° |
| C10 | C11 | O2 | H10 | 119.8° | 120.0° |
| C10 | C11 | H11 | H10 | 120.5° | 120.0° |
| C11 | C10 | C9 | H8 | 134.8° | 23.6° |
| C11 | C10 | C9 | H7 | 8.1° | 107.8° |
| C10 | C11 | O2 | H12 | 180.0° | 180.0° |
| O2 | C11 | H11 | H10 | 120.6° | 120.0° |
| O2 | C11 | C10 | H9 | 50.1° | 165.3° |
| C2 | C7 | C6 | C4 | 179.8° | 180.0° |
| C2 | C7 | C6 | C5 | 180.0° | 180.0° |
| C7 | C2 | N1 | C3 | 0.2° | 0.2° |
| C2 | C7 | C4 | N3 | 179.9° | 179.8° |
| C2 | C7 | C4 | N2 | 0.2° | 0.0° |
| C2 | C7 | C6 | H4 | 0.0° | 0.0° |
| N1 | C2 | C7 | C6 | 179.8° | 179.8° |
| N1 | C2 | C7 | C4 | 0.1° | 0.2° |
| C2 | N1 | C3 | N2 | 0.5° | 0.0° |
| C2 | N1 | C3 | H1 | 179.5° | 179.8° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | N3 | 0.4° | 0.2° |
| C6 | C7 | C4 | N3 | 0.1° | 0.2° |
| C6 | C7 | C4 | N2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 179.6° | 179.8° |
| C5 | C6 | C7 | C4 | 0.3° | 0.0° |
| C6 | C5 | N3 | H3 | 180.0° | 179.6° |
| C6 | C5 | N3 | C4 | 0.4° | 0.4° |
| C6 | C5 | N3 | H2 | 179.6° | 179.8° |
| C7 | C4 | N3 | C5 | 0.2° | 0.4° |
| C7 | C4 | N3 | N2 | 179.9° | 179.7° |
| C7 | C4 | N2 | C3 | 0.0° | 0.2° |
| C4 | C7 | C6 | H4 | 179.7° | 180.0° |
| C7 | C4 | N3 | H2 | 179.8° | 179.8° |
| N1 | C3 | N2 | C4 | 0.3° | 0.2° |
| N1 | C3 | N2 | H1 | 180.0° | 179.8° |
| C5 | N3 | C4 | H2 | 180.0° | 179.8° |
| C5 | N3 | C4 | N2 | 179.7° | 179.9° |
| N3 | C5 | C6 | H4 | 179.6° | 179.8° |
| N3 | C4 | N2 | C3 | 179.9° | 179.9° |
| C4 | N3 | C5 | H3 | 179.7° | 180.0° |
| C4 | N2 | C3 | H1 | 179.7° | 180.0° |
| N2 | C4 | N3 | H2 | 0.3° | 0.1° |
| H11 | C11 | C10 | H9 | 170.0° | 74.7° |
| H11 | C11 | O2 | H12 | 60.2° | 60.0° |
| H10 | C11 | C10 | H9 | 69.7° | 45.3° |
| H10 | C11 | O2 | H12 | 60.2° | 60.1° |
| H9 | C10 | C9 | H8 | 2.5° | 154.8° |
| H9 | C10 | C9 | H7 | 124.2° | 23.5° |
| H3 | C5 | C6 | H4 | 0.3° | 0.2° |
| H3 | C5 | N3 | H2 | 0.3° | 0.2° |
| H6 | C8 | C9 | H8 | 134.5° | 23.6° |
| H6 | C8 | C9 | H7 | 7.8° | 107.6° |
| H5 | C8 | C9 | H8 | 5.9° | 155.0° |
| H5 | C8 | C9 | H7 | 120.7° | 23.7° |
