A1PRP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C5 | C4 | sing | 1.54Å | 1.54Å | |
| C3 | C2 | sing | 1.55Å | 1.53Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C2 | O2 | sing | 1.46Å | 1.42Å | |
| C7 | N1 | sing | 1.48Å | 1.46Å | |
| C4 | C1 | sing | 1.51Å | 1.54Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| O2 | C1 | sing | 1.34Å | 1.32Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C8 | sing | 1.38Å | 1.41Å | |
| C8 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 105.1° | 101.7° |
| C6 | C5 | C4 | 105.3° | 102.8° |
| C6 | C5 | H6 | 110.5° | 110.8° |
| C6 | C5 | H5 | 110.5° | 110.9° |
| C5 | C6 | H7 | 110.5° | 111.0° |
| C5 | C6 | H8 | 110.5° | 111.0° |
| C6 | C7 | N1 | 105.7° | 104.8° |
| C7 | C6 | H7 | 110.5° | 111.0° |
| C7 | C6 | H8 | 110.6° | 111.0° |
| C6 | C7 | H10 | 110.4° | 110.4° |
| C6 | C7 | H9 | 110.4° | 110.4° |
| C5 | C4 | C3 | 110.7° | 110.3° |
| C5 | C4 | C1 | 112.0° | 110.9° |
| C5 | C4 | N1 | 103.1° | 108.0° |
| C4 | C5 | H6 | 110.5° | 110.8° |
| C4 | C5 | H5 | 110.5° | 110.7° |
| C2 | C3 | C4 | 106.0° | 101.9° |
| C3 | C2 | O2 | 105.8° | 104.5° |
| C3 | C2 | H1 | 110.4° | 110.3° |
| C3 | C2 | H2 | 110.4° | 110.6° |
| C2 | C3 | H3 | 110.3° | 110.9° |
| C2 | C3 | H4 | 110.3° | 110.9° |
| C3 | C4 | C1 | 102.8° | 105.6° |
| C3 | C4 | N1 | 114.2° | 110.8° |
| C4 | C3 | H3 | 110.3° | 111.0° |
| C4 | C3 | H4 | 110.3° | 110.9° |
| C2 | O2 | C1 | 114.7° | 109.9° |
| O2 | C2 | H1 | 110.4° | 110.4° |
| O2 | C2 | H2 | 110.4° | 110.5° |
| C7 | N1 | C4 | 112.2° | 108.3° |
| C7 | N1 | C8 | 122.6° | 111.0° |
| N1 | C7 | H10 | 110.4° | 110.4° |
| N1 | C7 | H9 | 110.4° | 110.4° |
| C1 | C4 | N1 | 114.3° | 111.4° |
| C4 | C1 | O2 | 109.8° | 109.5° |
| C4 | C1 | O1 | 125.4° | 125.2° |
| C4 | N1 | C8 | 125.1° | 111.0° |
| O2 | C1 | O1 | 124.8° | 125.3° |
| N1 | C8 | N2 | 118.5° | 120.8° |
| N1 | C8 | C13 | 122.4° | 120.8° |
| N2 | C8 | C13 | 119.1° | 118.4° |
| C8 | N2 | C9 | 119.1° | 121.0° |
| C8 | C13 | C12 | 138.1° | 135.1° |
| C8 | C13 | C10 | 114.9° | 118.6° |
| C13 | C12 | C11 | 107.1° | 106.8° |
| C12 | C13 | C10 | 107.0° | 106.2° |
| C13 | C12 | H14 | 126.4° | 126.7° |
| C12 | C11 | N4 | 108.9° | 109.8° |
| C12 | C11 | H13 | 125.5° | 125.1° |
| C11 | C12 | H14 | 126.5° | 126.6° |
| N2 | C9 | N3 | 128.3° | 122.7° |
| N2 | C9 | H11 | 115.9° | 118.7° |
| C13 | C10 | N4 | 107.0° | 107.1° |
| C13 | C10 | N3 | 126.3° | 118.6° |
| C11 | N4 | C10 | 110.0° | 110.0° |
| N4 | C11 | H13 | 125.5° | 125.1° |
| C11 | N4 | H12 | 125.0° | 125.0° |
| C9 | N3 | C10 | 112.4° | 120.7° |
| N3 | C9 | H11 | 115.8° | 118.6° |
| N4 | C10 | N3 | 126.7° | 134.3° |
| C10 | N4 | H12 | 125.0° | 124.9° |
| H1 | C2 | H2 | 109.5° | 110.4° |
| H3 | C3 | H4 | 109.5° | 110.8° |
| H6 | C5 | H5 | 109.5° | 110.6° |
| H7 | C6 | H8 | 109.5° | 110.8° |
| H10 | C7 | H9 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H7 | 119.3° | 118.1° |
| C5 | C6 | C7 | H8 | 119.3° | 118.2° |
| C6 | C5 | C4 | H6 | 119.3° | 118.4° |
| C6 | C5 | C4 | H5 | 119.3° | 118.5° |
| C6 | C5 | C4 | C3 | 93.4° | 99.3° |
| C5 | C6 | C7 | N1 | 13.7° | 36.7° |
| C6 | C5 | C4 | C1 | 152.5° | 144.1° |
| C6 | C5 | C4 | N1 | 29.1° | 21.8° |
| C6 | C5 | H6 | H5 | 121.9° | 123.4° |
| C5 | C6 | H7 | H8 | 122.0° | 123.9° |
| C5 | C6 | C7 | H10 | 133.1° | 155.5° |
| C5 | C6 | C7 | H9 | 105.7° | 82.2° |
| C7 | C6 | C5 | C4 | 26.6° | 35.1° |
| C6 | C7 | N1 | H10 | 119.4° | 118.8° |
| C6 | C7 | N1 | H9 | 119.4° | 118.9° |
| C6 | C7 | N1 | C4 | 5.1° | 24.0° |
| C6 | C7 | N1 | C8 | 171.6° | 146.0° |
| C7 | C6 | C5 | H6 | 92.7° | 153.4° |
| C7 | C6 | C5 | H5 | 146.0° | 83.3° |
| C7 | C6 | H7 | H8 | 122.0° | 123.8° |
| C6 | C7 | H10 | H9 | 121.7° | 122.2° |
| C5 | C4 | C3 | C2 | 110.8° | 104.5° |
| C5 | C4 | C3 | C1 | 119.8° | 119.8° |
| C5 | C4 | C3 | N1 | 115.8° | 119.5° |
| C5 | C4 | N1 | C7 | 21.5° | 1.2° |
| C5 | C4 | C1 | N1 | 116.8° | 120.3° |
| C5 | C4 | C1 | O2 | 110.5° | 121.5° |
| C5 | C4 | C1 | O1 | 69.0° | 58.3° |
| C5 | C4 | N1 | C8 | 155.1° | 123.2° |
| C5 | C4 | C3 | H3 | 129.7° | 137.3° |
| C5 | C4 | C3 | H4 | 8.7° | 13.6° |
| C4 | C5 | H6 | H5 | 122.0° | 123.2° |
| C4 | C5 | C6 | H7 | 92.7° | 83.0° |
| C4 | C5 | C6 | H8 | 146.0° | 153.2° |
| C2 | C3 | C4 | H3 | 119.5° | 118.2° |
| C2 | C3 | C4 | H4 | 119.5° | 118.1° |
| C3 | C2 | O2 | H1 | 119.4° | 118.6° |
| C3 | C2 | O2 | H2 | 119.4° | 119.0° |
| C2 | C3 | C4 | C1 | 9.0° | 15.2° |
| C2 | C3 | C4 | N1 | 133.4° | 136.0° |
| C3 | C2 | O2 | C1 | 1.6° | 30.1° |
| C3 | C2 | H1 | H2 | 121.7° | 122.6° |
| C2 | C3 | H3 | H4 | 121.6° | 123.7° |
| C4 | C3 | C2 | O2 | 6.9° | 26.4° |
| C3 | C4 | N1 | C7 | 98.7° | 122.0° |
| C3 | C4 | C1 | N1 | 124.3° | 120.3° |
| C3 | C4 | C1 | O2 | 8.4° | 2.1° |
| C3 | C4 | C1 | O1 | 172.0° | 177.7° |
| C3 | C4 | N1 | C8 | 84.7° | 115.9° |
| C4 | C3 | C2 | H1 | 112.5° | 92.2° |
| C4 | C3 | C2 | H2 | 126.3° | 145.3° |
| C4 | C3 | H3 | H4 | 121.6° | 123.7° |
| C3 | C4 | C5 | H6 | 147.3° | 19.0° |
| C3 | C4 | C5 | H5 | 25.9° | 142.2° |
| C2 | O2 | C1 | C4 | 4.5° | 20.4° |
| C2 | O2 | C1 | O1 | 176.0° | 159.4° |
| O2 | C2 | H1 | H2 | 121.7° | 122.4° |
| O2 | C2 | C3 | H3 | 112.5° | 91.8° |
| O2 | C2 | C3 | H4 | 126.4° | 144.6° |
| C7 | N1 | C4 | C1 | 143.3° | 120.8° |
| C7 | N1 | C4 | C8 | 176.6° | 122.0° |
| C7 | N1 | C8 | N2 | 166.6° | 26.9° |
| C7 | N1 | C8 | C13 | 13.6° | 153.1° |
| N1 | C7 | C6 | H7 | 105.6° | 81.4° |
| N1 | C7 | C6 | H8 | 133.0° | 154.9° |
| N1 | C7 | H10 | H9 | 121.8° | 122.3° |
| C4 | C1 | O2 | O1 | 179.5° | 179.8° |
| C1 | C4 | N1 | C8 | 33.3° | 1.3° |
| C1 | C4 | C3 | H3 | 110.5° | 102.9° |
| C1 | C4 | C3 | H4 | 128.5° | 133.4° |
| C1 | C4 | C5 | H6 | 33.1° | 97.5° |
| C1 | C4 | C5 | H5 | 88.2° | 25.6° |
| N1 | C4 | C1 | O2 | 132.8° | 118.2° |
| N1 | C4 | C1 | O1 | 47.7° | 62.0° |
| C4 | N1 | C8 | N2 | 17.2° | 93.5° |
| C4 | N1 | C8 | C13 | 162.6° | 86.5° |
| N1 | C4 | C3 | H3 | 13.9° | 17.8° |
| N1 | C4 | C3 | H4 | 107.1° | 105.9° |
| N1 | C4 | C5 | H6 | 90.2° | 140.2° |
| N1 | C4 | C5 | H5 | 148.4° | 96.7° |
| C4 | N1 | C7 | H10 | 114.3° | 142.8° |
| C4 | N1 | C7 | H9 | 124.5° | 94.9° |
| C1 | O2 | C2 | H1 | 117.8° | 88.5° |
| C1 | O2 | C2 | H2 | 121.0° | 149.1° |
| N1 | C8 | N2 | C13 | 179.8° | 180.0° |
| N1 | C8 | C13 | C12 | 0.4° | 0.3° |
| N1 | C8 | N2 | C9 | 179.9° | 180.0° |
| N1 | C8 | C13 | C10 | 179.2° | 180.0° |
| C8 | N1 | C7 | H10 | 69.0° | 95.2° |
| C8 | N1 | C7 | H9 | 52.2° | 27.1° |
| N2 | C8 | C13 | C12 | 179.4° | 179.7° |
| N2 | C8 | C13 | C10 | 0.6° | 0.0° |
| C8 | N2 | C9 | N3 | 0.9° | 0.2° |
| C8 | N2 | C9 | H11 | 179.1° | 179.8° |
| C8 | C13 | C12 | C10 | 178.8° | 179.7° |
| C8 | C13 | C12 | C11 | 179.6° | 179.7° |
| C13 | C8 | N2 | C9 | 0.0° | 0.0° |
| C8 | C13 | C10 | N4 | 179.6° | 179.8° |
| C8 | C13 | C10 | N3 | 0.7° | 0.2° |
| C8 | C13 | C12 | H14 | 0.4° | 0.3° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | N4 | 0.8° | 0.0° |
| C12 | C13 | C10 | N4 | 0.4° | 0.0° |
| C12 | C13 | C10 | N3 | 179.9° | 180.0° |
| C13 | C12 | C11 | H13 | 179.2° | 179.9° |
| C11 | C12 | C13 | C10 | 0.7° | 0.0° |
| C12 | C11 | N4 | H13 | 180.0° | 179.9° |
| C12 | C11 | N4 | C10 | 0.5° | 0.1° |
| C12 | C11 | N4 | H12 | 179.5° | 180.0° |
| N2 | C9 | N3 | H11 | 180.0° | 179.5° |
| N2 | C9 | N3 | C10 | 0.8° | 0.5° |
| C13 | C10 | N4 | C11 | 0.1° | 0.0° |
| C13 | C10 | N3 | C9 | 0.0° | 0.4° |
| C13 | C10 | N4 | N3 | 179.7° | 179.9° |
| C10 | C13 | C12 | H14 | 179.3° | 180.0° |
| C13 | C10 | N4 | H12 | 179.9° | 180.0° |
| C11 | N4 | C10 | H12 | 180.0° | 179.9° |
| C11 | N4 | C10 | N3 | 179.7° | 180.0° |
| N4 | C11 | C12 | H14 | 179.2° | 180.0° |
| C9 | N3 | C10 | N4 | 179.7° | 179.5° |
| C10 | N4 | C11 | H13 | 179.4° | 179.9° |
| C10 | N3 | C9 | H11 | 179.2° | 180.0° |
| N3 | C10 | N4 | H12 | 0.3° | 0.1° |
| H13 | C11 | C12 | H14 | 0.8° | 0.1° |
| H13 | C11 | N4 | H12 | 0.5° | 0.1° |
| H1 | C2 | C3 | H3 | 128.0° | 149.5° |
| H1 | C2 | C3 | H4 | 6.9° | 25.9° |
| H2 | C2 | C3 | H3 | 6.9° | 27.1° |
| H2 | C2 | C3 | H4 | 114.2° | 96.5° |
| H6 | C5 | C6 | H7 | 148.0° | 35.3° |
| H6 | C5 | C6 | H8 | 26.7° | 88.4° |
| H5 | C5 | C6 | H7 | 26.7° | 158.6° |
| H5 | C5 | C6 | H8 | 94.7° | 34.8° |
| H7 | C6 | C7 | H10 | 13.8° | 37.4° |
| H7 | C6 | C7 | H9 | 135.0° | 159.6° |
| H8 | C6 | C7 | H10 | 107.6° | 86.3° |
| H8 | C6 | C7 | H9 | 13.6° | 35.9° |
