A1PRV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C2 | C13 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C13 | C5 | sing | 1.54Å | 1.54Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O1 | sing | 1.43Å | 1.42Å | |
| C6 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C7 | sing | 1.38Å | 1.39Å | |
| C7 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C11 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | 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 | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | 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) |
| C1 | C2 | C3 | 112.1° | 110.5° |
| C1 | C2 | C13 | 113.6° | 110.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C1 | C2 | H4 | 107.6° | 110.4° |
| C3 | C2 | C13 | 108.2° | 104.2° |
| C2 | C3 | C4 | 107.6° | 102.7° |
| C3 | C2 | H4 | 107.6° | 110.6° |
| C2 | C3 | H5 | 109.9° | 110.8° |
| C2 | C3 | H6 | 109.9° | 110.7° |
| C2 | C13 | C5 | 107.7° | 106.6° |
| C2 | C13 | H17 | 109.9° | 110.0° |
| C2 | C13 | H18 | 109.9° | 110.1° |
| C13 | C2 | H4 | 107.5° | 110.5° |
| C3 | C4 | C5 | 108.7° | 104.2° |
| C4 | C3 | H5 | 109.9° | 110.8° |
| C4 | C3 | H6 | 109.9° | 110.8° |
| C3 | C4 | H7 | 109.7° | 110.5° |
| C3 | C4 | H8 | 109.7° | 110.5° |
| C13 | C5 | C4 | 106.9° | 106.6° |
| C13 | C5 | C6 | 111.9° | 110.0° |
| C13 | C5 | O1 | 107.0° | 110.0° |
| C5 | C13 | H17 | 109.9° | 110.1° |
| C5 | C13 | H18 | 109.9° | 110.0° |
| C4 | C5 | C6 | 112.9° | 110.1° |
| C4 | C5 | O1 | 108.4° | 110.0° |
| C5 | C4 | H7 | 109.7° | 110.4° |
| C5 | C4 | H8 | 109.7° | 110.5° |
| C6 | C5 | O1 | 109.5° | 110.1° |
| C5 | C6 | N1 | 111.2° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.5° |
| C5 | C6 | H11 | 109.1° | 109.5° |
| C5 | O1 | H9 | 109.5° | 114.0° |
| C6 | N1 | C7 | 120.4° | 120.0° |
| N1 | C6 | H10 | 109.0° | 109.4° |
| N1 | C6 | H11 | 109.0° | 109.5° |
| C6 | N1 | H12 | 106.7° | 120.0° |
| N1 | C7 | N2 | 118.1° | 120.8° |
| N1 | C7 | C12 | 122.6° | 120.9° |
| C7 | N1 | H12 | 106.6° | 120.0° |
| N2 | C7 | C12 | 119.2° | 118.3° |
| C7 | N2 | C8 | 119.4° | 121.1° |
| C7 | C12 | C11 | 137.2° | 135.1° |
| C7 | C12 | C9 | 114.9° | 118.7° |
| C12 | C11 | C10 | 106.3° | 106.8° |
| C11 | C12 | C9 | 107.9° | 106.2° |
| C12 | C11 | H16 | 126.8° | 126.6° |
| C11 | C10 | N4 | 109.4° | 109.8° |
| C10 | C11 | H16 | 126.9° | 126.6° |
| C11 | C10 | H15 | 125.3° | 125.2° |
| N2 | C8 | N3 | 128.2° | 122.7° |
| N2 | C8 | H13 | 115.9° | 118.7° |
| C12 | C9 | N4 | 106.5° | 107.2° |
| C12 | C9 | N3 | 126.4° | 118.5° |
| C10 | N4 | C9 | 109.9° | 110.0° |
| N4 | C10 | H15 | 125.3° | 125.0° |
| C10 | N4 | H14 | 125.0° | 125.0° |
| C8 | N3 | C9 | 111.9° | 120.7° |
| N3 | C8 | H13 | 115.9° | 118.6° |
| N4 | C9 | N3 | 127.1° | 134.3° |
| C9 | N4 | H14 | 125.1° | 125.0° |
| H17 | C13 | H18 | 109.5° | 110.0° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 110.8° |
| H7 | C4 | H8 | 109.5° | 110.5° |
| H10 | C6 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C13 | 126.0° | 118.8° |
| C1 | C2 | C3 | H4 | 118.1° | 122.5° |
| C1 | C2 | C13 | H4 | 118.9° | 122.5° |
| C1 | C2 | C3 | C4 | 125.5° | 156.6° |
| C1 | C2 | C13 | C5 | 130.7° | 142.3° |
| C1 | C2 | C13 | H17 | 10.9° | 23.0° |
| C1 | C2 | C13 | H18 | 109.6° | 98.3° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C1 | C2 | C3 | H5 | 114.8° | 85.0° |
| C1 | C2 | C3 | H6 | 5.8° | 38.4° |
| C3 | C2 | C13 | H4 | 116.0° | 118.8° |
| C2 | C3 | C4 | H5 | 119.7° | 118.4° |
| C2 | C3 | C4 | H6 | 119.7° | 118.2° |
| C3 | C2 | C13 | C5 | 5.6° | 23.6° |
| C2 | C3 | C4 | C5 | 6.4° | 37.9° |
| C3 | C2 | C13 | H17 | 114.2° | 95.7° |
| C3 | C2 | C13 | H18 | 125.3° | 142.9° |
| C3 | C2 | C1 | H3 | 180.0° | 61.4° |
| C3 | C2 | C1 | H1 | 60.0° | 178.6° |
| C3 | C2 | C1 | H2 | 60.0° | 58.6° |
| C2 | C3 | H5 | H6 | 120.9° | 123.3° |
| C2 | C3 | C4 | H7 | 126.3° | 80.7° |
| C2 | C3 | C4 | H8 | 113.5° | 156.6° |
| C13 | C2 | C3 | C4 | 0.5° | 37.9° |
| C2 | C13 | C5 | H17 | 119.7° | 119.3° |
| C2 | C13 | C5 | H18 | 119.7° | 119.4° |
| C2 | C13 | C5 | C4 | 9.4° | 0.0° |
| C2 | C13 | C5 | C6 | 114.7° | 119.3° |
| C2 | C13 | C5 | O1 | 125.3° | 119.3° |
| C2 | C13 | H17 | H18 | 120.8° | 121.4° |
| C13 | C2 | C1 | H3 | 57.0° | 176.2° |
| C13 | C2 | C1 | H1 | 63.0° | 63.7° |
| C13 | C2 | C1 | H2 | 177.0° | 56.2° |
| C13 | C2 | C3 | H5 | 119.2° | 156.2° |
| C13 | C2 | C3 | H6 | 120.2° | 80.4° |
| C3 | C4 | C5 | C13 | 9.8° | 23.6° |
| C3 | C4 | C5 | H7 | 119.9° | 118.6° |
| C3 | C4 | C5 | H8 | 119.9° | 118.7° |
| C3 | C4 | C5 | C6 | 113.6° | 142.9° |
| C3 | C4 | C5 | O1 | 124.8° | 95.7° |
| C4 | C3 | C2 | H4 | 116.4° | 80.9° |
| C4 | C3 | H5 | H6 | 120.8° | 123.3° |
| C3 | C4 | H7 | H8 | 120.4° | 122.6° |
| C13 | C5 | C4 | C6 | 123.4° | 119.3° |
| C13 | C5 | C4 | O1 | 115.0° | 119.2° |
| C13 | C5 | C6 | O1 | 118.5° | 121.4° |
| C13 | C5 | C6 | N1 | 155.0° | 180.0° |
| C5 | C13 | H17 | H18 | 120.8° | 121.4° |
| C5 | C13 | C2 | H4 | 110.4° | 95.2° |
| C13 | C5 | C4 | H7 | 129.6° | 95.1° |
| C13 | C5 | C4 | H8 | 110.1° | 142.3° |
| C13 | C5 | C6 | H10 | 84.7° | 60.0° |
| C13 | C5 | C6 | H11 | 34.7° | 60.0° |
| C13 | C5 | O1 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | O1 | 121.0° | 121.4° |
| C4 | C5 | C6 | N1 | 34.4° | 62.8° |
| C4 | C5 | C13 | H17 | 110.4° | 119.2° |
| C4 | C5 | C13 | H18 | 129.1° | 119.4° |
| C5 | C4 | C3 | H5 | 113.3° | 156.2° |
| C5 | C4 | C3 | H6 | 126.1° | 80.4° |
| C5 | C4 | H7 | H8 | 120.4° | 122.6° |
| C4 | C5 | C6 | H10 | 154.7° | 177.2° |
| C4 | C5 | C6 | H11 | 85.9° | 57.2° |
| C4 | C5 | O1 | H9 | 65.1° | 62.9° |
| C5 | C6 | N1 | H10 | 120.3° | 120.0° |
| C5 | C6 | N1 | H11 | 120.3° | 120.0° |
| C5 | C6 | N1 | C7 | 79.8° | 180.0° |
| C6 | C5 | C13 | H17 | 125.6° | 121.4° |
| C6 | C5 | C13 | H18 | 5.0° | 0.1° |
| C6 | C5 | C4 | H7 | 6.2° | 24.2° |
| C6 | C5 | C4 | H8 | 126.5° | 98.4° |
| C5 | C6 | H10 | H11 | 119.2° | 120.0° |
| C5 | C6 | N1 | H12 | 158.7° | 0.0° |
| C6 | C5 | O1 | H9 | 58.6° | 58.6° |
| O1 | C5 | C6 | N1 | 86.5° | 58.6° |
| O1 | C5 | C13 | H17 | 5.6° | 0.0° |
| O1 | C5 | C13 | H18 | 114.9° | 121.3° |
| O1 | C5 | C4 | H7 | 115.3° | 145.7° |
| O1 | C5 | C4 | H8 | 4.9° | 23.0° |
| O1 | C5 | C6 | H10 | 33.7° | 61.4° |
| O1 | C5 | C6 | H11 | 153.2° | 178.6° |
| C6 | N1 | C7 | H12 | 121.5° | 180.0° |
| C6 | N1 | C7 | N2 | 3.3° | 0.0° |
| C6 | N1 | C7 | C12 | 175.6° | 179.9° |
| N1 | C6 | H10 | H11 | 119.2° | 120.0° |
| N1 | C7 | N2 | C12 | 179.0° | 179.9° |
| N1 | C7 | C12 | C11 | 0.2° | 0.1° |
| N1 | C7 | N2 | C8 | 179.7° | 180.0° |
| N1 | C7 | C12 | C9 | 179.4° | 180.0° |
| C7 | N1 | C6 | H10 | 40.5° | 60.0° |
| C7 | N1 | C6 | H11 | 159.9° | 60.0° |
| N2 | C7 | C12 | C11 | 179.1° | 179.9° |
| N2 | C7 | C12 | C9 | 0.4° | 0.1° |
| C7 | N2 | C8 | N3 | 0.1° | 0.1° |
| C7 | N2 | C8 | H13 | 179.9° | 180.0° |
| N2 | C7 | N1 | H12 | 124.9° | 180.0° |
| C7 | C12 | C11 | C9 | 179.5° | 179.9° |
| C7 | C12 | C11 | C10 | 179.7° | 179.9° |
| C12 | C7 | N2 | C8 | 0.7° | 0.1° |
| C7 | C12 | C9 | N4 | 179.9° | 180.0° |
| C7 | C12 | C9 | N3 | 0.4° | 0.1° |
| C7 | C12 | C11 | H16 | 0.3° | 0.4° |
| C12 | C7 | N1 | H12 | 54.1° | 0.1° |
| C12 | C11 | C10 | H16 | 180.0° | 179.7° |
| C12 | C11 | C10 | N4 | 0.9° | 0.0° |
| C11 | C12 | C9 | N4 | 0.4° | 0.0° |
| C11 | C12 | C9 | N3 | 179.9° | 180.0° |
| C12 | C11 | C10 | H15 | 179.1° | 179.9° |
| C10 | C11 | C12 | C9 | 0.8° | 0.0° |
| C11 | C10 | N4 | H15 | 180.0° | 179.9° |
| C11 | C10 | N4 | C9 | 0.7° | 0.0° |
| C11 | C10 | N4 | H14 | 179.3° | 180.0° |
| N2 | C8 | N3 | H13 | 180.0° | 179.9° |
| N2 | C8 | N3 | C9 | 0.6° | 0.1° |
| C12 | C9 | N4 | C10 | 0.2° | 0.0° |
| C12 | C9 | N3 | C8 | 0.9° | 0.1° |
| C12 | C9 | N4 | N3 | 179.5° | 179.9° |
| C9 | C12 | C11 | H16 | 179.2° | 179.7° |
| C12 | C9 | N4 | H14 | 179.8° | 179.9° |
| C10 | N4 | C9 | H14 | 180.0° | 180.0° |
| C10 | N4 | C9 | N3 | 179.4° | 180.0° |
| N4 | C10 | C11 | H16 | 179.1° | 179.7° |
| C8 | N3 | C9 | N4 | 179.7° | 180.0° |
| C9 | N4 | C10 | H15 | 179.3° | 179.9° |
| C9 | N3 | C8 | H13 | 179.4° | 180.0° |
| N3 | C9 | N4 | H14 | 0.6° | 0.0° |
| H17 | C13 | C2 | H4 | 129.9° | 145.5° |
| H18 | C13 | C2 | H4 | 9.3° | 24.1° |
| H16 | C11 | C10 | H15 | 0.9° | 0.2° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 61.9° | 61.2° |
| H1 | C1 | C2 | H4 | 178.1° | 58.8° |
| H2 | C1 | C2 | H4 | 58.1° | 178.8° |
| H15 | C10 | N4 | H14 | 0.7° | 0.0° |
| H4 | C2 | C3 | H5 | 3.3° | 37.5° |
| H4 | C2 | C3 | H6 | 123.9° | 160.9° |
| H5 | C3 | C4 | H7 | 6.6° | 37.6° |
| H5 | C3 | C4 | H8 | 126.8° | 85.0° |
| H6 | C3 | C4 | H7 | 114.0° | 161.0° |
| H6 | C3 | C4 | H8 | 6.2° | 38.4° |
| H10 | C6 | N1 | H12 | 81.0° | 120.0° |
| H11 | C6 | N1 | H12 | 38.4° | 120.0° |
