A1PRB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| O1 | C4 | sing | 1.43Å | 1.42Å | |
| O2 | C5 | doub | 1.22Å | 1.23Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | N2 | sing | 1.39Å | 1.42Å | |
| O3 | C10 | doub | 1.22Å | 1.23Å | |
| N2 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | N3 | sing | 1.35Å | 1.33Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 116.6° | 109.5° |
| C3 | C2 | C1 | 113.2° | 109.4° |
| C3 | C2 | N1 | 112.1° | 109.4° |
| C3 | C2 | H4 | 106.8° | 109.4° |
| C2 | C3 | H6 | 107.7° | 109.5° |
| C2 | C3 | H5 | 107.7° | 109.5° |
| C3 | C4 | O1 | 110.6° | 109.5° |
| C4 | C3 | H6 | 107.7° | 109.5° |
| C4 | C3 | H5 | 107.7° | 109.5° |
| C3 | C4 | H7 | 109.2° | 109.5° |
| C3 | C4 | H8 | 109.2° | 109.5° |
| C1 | C2 | N1 | 109.6° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.0° | 109.5° |
| C2 | N1 | C5 | 122.6° | 120.0° |
| N1 | C2 | H4 | 107.8° | 109.5° |
| C2 | N1 | H10 | 118.7° | 120.1° |
| O1 | C4 | H7 | 109.2° | 109.4° |
| O1 | C4 | H8 | 109.2° | 109.5° |
| C4 | O1 | H9 | 109.5° | 114.0° |
| O2 | C5 | N1 | 121.6° | 120.0° |
| O2 | C5 | C6 | 119.9° | 120.0° |
| N1 | C5 | C6 | 118.5° | 120.0° |
| C5 | N1 | H10 | 118.7° | 120.0° |
| C5 | C6 | C12 | 118.1° | 120.1° |
| C5 | C6 | C7 | 122.6° | 120.1° |
| C12 | C6 | C7 | 119.3° | 119.8° |
| C6 | C12 | C11 | 120.5° | 119.9° |
| C6 | C12 | H17 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.2° | 119.9° |
| C6 | C7 | H11 | 119.9° | 120.0° |
| C12 | C11 | C9 | 120.5° | 120.1° |
| C12 | C11 | H16 | 119.8° | 119.9° |
| C11 | C12 | H17 | 119.7° | 120.1° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C8 | C7 | H11 | 119.9° | 120.0° |
| C7 | C8 | H12 | 119.8° | 120.0° |
| C11 | C9 | C8 | 119.1° | 120.1° |
| C11 | C9 | N2 | 123.3° | 119.9° |
| C9 | C11 | H16 | 119.8° | 120.0° |
| C8 | C9 | N2 | 117.5° | 120.0° |
| C9 | C8 | H12 | 119.8° | 119.9° |
| C9 | N2 | C10 | 127.9° | 120.0° |
| C9 | N2 | H13 | 116.1° | 120.0° |
| O3 | C10 | N2 | 125.6° | 120.0° |
| O3 | C10 | N3 | 122.4° | 120.0° |
| N2 | C10 | N3 | 111.9° | 120.0° |
| C10 | N2 | H13 | 116.0° | 120.0° |
| C10 | N3 | H15 | 120.0° | 120.0° |
| C10 | N3 | H14 | 120.0° | 120.0° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H15 | N3 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H6 | 121.0° | 120.0° |
| C2 | C3 | C4 | H5 | 121.0° | 120.0° |
| C3 | C2 | C1 | N1 | 125.9° | 120.0° |
| C3 | C2 | C1 | H4 | 117.4° | 120.0° |
| C3 | C2 | N1 | H4 | 117.3° | 120.0° |
| C2 | C3 | C4 | O1 | 172.8° | 180.0° |
| C3 | C2 | N1 | C5 | 91.6° | 155.1° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | H6 | H5 | 116.8° | 120.0° |
| C2 | C3 | C4 | H7 | 67.0° | 60.1° |
| C2 | C3 | C4 | H8 | 52.7° | 60.0° |
| C3 | C2 | N1 | H10 | 88.3° | 25.0° |
| C4 | C3 | C2 | C1 | 45.4° | 175.0° |
| C4 | C3 | C2 | N1 | 79.2° | 65.0° |
| C3 | C4 | O1 | H7 | 120.2° | 120.0° |
| C3 | C4 | O1 | H8 | 120.2° | 120.0° |
| C4 | C3 | C2 | H4 | 162.9° | 55.0° |
| C4 | C3 | H6 | H5 | 116.8° | 120.0° |
| C3 | C4 | H7 | H8 | 119.5° | 120.0° |
| C3 | C4 | O1 | H9 | 180.0° | 180.0° |
| C1 | C2 | N1 | H4 | 116.1° | 120.1° |
| C1 | C2 | N1 | C5 | 141.7° | 85.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 75.6° | 65.0° |
| C1 | C2 | C3 | H5 | 166.5° | 55.0° |
| C1 | C2 | N1 | H10 | 38.3° | 94.9° |
| C2 | N1 | C5 | O2 | 0.2° | 0.1° |
| C2 | N1 | C5 | H10 | 180.0° | 179.9° |
| C2 | N1 | C5 | C6 | 179.8° | 180.0° |
| N1 | C2 | C1 | H3 | 54.1° | 60.1° |
| N1 | C2 | C1 | H1 | 174.1° | 180.0° |
| N1 | C2 | C1 | H2 | 65.9° | 60.0° |
| N1 | C2 | C3 | H6 | 159.8° | 55.0° |
| N1 | C2 | C3 | H5 | 41.8° | 175.0° |
| O1 | C4 | C3 | H6 | 51.8° | 60.0° |
| O1 | C4 | C3 | H5 | 66.1° | 60.0° |
| O1 | C4 | H7 | H8 | 119.5° | 120.0° |
| O2 | C5 | N1 | C6 | 179.5° | 179.9° |
| O2 | C5 | C6 | C12 | 8.7° | 0.1° |
| O2 | C5 | C6 | C7 | 170.0° | 179.9° |
| O2 | C5 | N1 | H10 | 179.7° | 180.0° |
| N1 | C5 | C6 | C12 | 171.7° | 180.0° |
| N1 | C5 | C6 | C7 | 9.5° | 0.0° |
| C5 | N1 | C2 | H4 | 25.6° | 35.1° |
| C5 | C6 | C12 | C7 | 178.8° | 180.0° |
| C5 | C6 | C12 | C11 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C5 | C6 | C12 | H17 | 0.4° | 0.0° |
| C5 | C6 | C7 | H11 | 0.2° | 0.0° |
| C6 | C5 | N1 | H10 | 0.2° | 0.1° |
| C6 | C12 | C11 | H17 | 180.0° | 180.0° |
| C12 | C6 | C7 | C8 | 1.1° | 0.0° |
| C6 | C12 | C11 | C9 | 1.3° | 0.1° |
| C6 | C12 | C11 | H16 | 178.7° | 179.7° |
| C12 | C6 | C7 | H11 | 178.9° | 180.0° |
| C7 | C6 | C12 | C11 | 0.8° | 0.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.8° | 0.0° |
| C7 | C6 | C12 | H17 | 179.2° | 180.0° |
| C6 | C7 | C8 | H12 | 178.2° | 180.0° |
| C12 | C11 | C9 | H16 | 180.0° | 179.8° |
| C12 | C11 | C9 | C8 | 2.0° | 0.0° |
| C12 | C11 | C9 | N2 | 179.2° | 179.7° |
| C7 | C8 | C9 | C11 | 2.3° | 0.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 179.6° | 179.7° |
| C11 | C9 | C8 | N2 | 177.3° | 179.7° |
| C11 | C9 | N2 | C10 | 7.1° | 146.6° |
| C9 | C11 | C12 | H17 | 178.7° | 180.0° |
| C11 | C9 | C8 | H12 | 177.8° | 180.0° |
| C11 | C9 | N2 | H13 | 172.8° | 33.4° |
| C8 | C9 | N2 | C10 | 170.1° | 33.8° |
| C8 | C9 | C11 | H16 | 178.0° | 179.7° |
| C9 | C8 | C7 | H11 | 178.2° | 180.0° |
| C8 | C9 | N2 | H13 | 9.9° | 146.3° |
| C9 | N2 | C10 | O3 | 0.4° | 5.3° |
| C9 | N2 | C10 | H13 | 180.0° | 180.0° |
| C9 | N2 | C10 | N3 | 179.8° | 174.7° |
| N2 | C9 | C11 | H16 | 0.8° | 0.0° |
| N2 | C9 | C8 | H12 | 0.4° | 0.3° |
| O3 | C10 | N2 | N3 | 179.4° | 180.0° |
| O3 | C10 | N2 | H13 | 179.6° | 174.6° |
| O3 | C10 | N3 | H15 | 0.0° | 179.9° |
| O3 | C10 | N3 | H14 | 180.0° | 0.1° |
| N2 | C10 | N3 | H15 | 179.4° | 0.1° |
| N2 | C10 | N3 | H14 | 0.6° | 179.9° |
| N3 | C10 | N2 | H13 | 0.2° | 5.3° |
| C10 | N3 | H15 | H14 | 180.0° | 179.8° |
| H16 | C11 | C12 | H17 | 1.3° | 0.2° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 62.6° | 60.0° |
| H1 | C1 | C2 | H4 | 57.4° | 60.0° |
| H2 | C1 | C2 | H4 | 177.4° | 180.0° |
| H4 | C2 | C3 | H6 | 41.9° | 175.0° |
| H4 | C2 | C3 | H5 | 76.0° | 65.0° |
| H4 | C2 | N1 | H10 | 154.4° | 145.0° |
| H6 | C3 | C4 | H7 | 172.0° | 179.9° |
| H6 | C3 | C4 | H8 | 68.3° | 60.0° |
| H5 | C3 | C4 | H7 | 54.1° | 60.0° |
| H5 | C3 | C4 | H8 | 173.7° | 180.0° |
| H7 | C4 | O1 | H9 | 59.8° | 60.0° |
| H8 | C4 | O1 | H9 | 59.8° | 60.0° |
| H11 | C7 | C8 | H12 | 1.8° | 0.0° |
