A1PRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C10 | C8 | sing | 1.53Å | 1.54Å | |
| C12 | C15 | sing | 1.53Å | 1.55Å | |
| C12 | N3 | sing | 1.47Å | 1.49Å | |
| O2 | C6 | doub | 1.22Å | 1.22Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| N3 | C6 | sing | 1.35Å | 1.36Å | |
| N3 | C7 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| O3 | C9 | doub | 1.21Å | 1.25Å | |
| C9 | O4 | sing | 1.34Å | 1.24Å | |
| C16 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.42Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| N2 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| O4 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 110.3° | 109.0° |
| C11 | C10 | C8 | 109.1° | 109.5° |
| C10 | C11 | H11 | 109.3° | 109.5° |
| C10 | C11 | H12 | 109.3° | 109.5° |
| C11 | C10 | H10 | 109.6° | 109.5° |
| C11 | C10 | H9 | 109.6° | 109.4° |
| C11 | C12 | C13 | 117.8° | 113.7° |
| C11 | C12 | C15 | 117.5° | 113.7° |
| C11 | C12 | N3 | 109.8° | 112.4° |
| C12 | C11 | H11 | 109.3° | 109.6° |
| C12 | C11 | H12 | 109.3° | 109.5° |
| C14 | C13 | C12 | 89.5° | 86.9° |
| C13 | C14 | C15 | 86.1° | 87.2° |
| C14 | C13 | H13 | 114.2° | 113.7° |
| C14 | C13 | H14 | 114.2° | 113.6° |
| C13 | C14 | H16 | 114.9° | 113.6° |
| C13 | C14 | H15 | 115.0° | 113.6° |
| C13 | C12 | C15 | 84.1° | 87.6° |
| C13 | C12 | N3 | 116.5° | 113.6° |
| C12 | C13 | H13 | 114.2° | 113.6° |
| C12 | C13 | H14 | 114.2° | 113.6° |
| C14 | C15 | C12 | 89.8° | 86.9° |
| C14 | C15 | H18 | 114.2° | 113.6° |
| C14 | C15 | H17 | 114.1° | 113.7° |
| C15 | C14 | H16 | 114.9° | 113.6° |
| C15 | C14 | H15 | 114.9° | 113.6° |
| C10 | C8 | C9 | 111.4° | 109.4° |
| C10 | C8 | C7 | 110.3° | 109.6° |
| C8 | C10 | H10 | 109.6° | 109.4° |
| C8 | C10 | H9 | 109.6° | 109.5° |
| C10 | C8 | H8 | 107.7° | 109.5° |
| C15 | C12 | N3 | 109.0° | 113.7° |
| C12 | C15 | H18 | 114.1° | 113.6° |
| C12 | C15 | H17 | 114.1° | 113.7° |
| C12 | N3 | C6 | 122.2° | 120.9° |
| C12 | N3 | C7 | 112.3° | 118.2° |
| O2 | C6 | N3 | 121.8° | 120.0° |
| O2 | C6 | C5 | 113.2° | 120.0° |
| C9 | C8 | C7 | 111.7° | 109.4° |
| C8 | C9 | O3 | 118.3° | 120.0° |
| C8 | C9 | O4 | 116.2° | 120.0° |
| C9 | C8 | H8 | 107.9° | 109.4° |
| C8 | C7 | N3 | 105.3° | 108.7° |
| C8 | C7 | H6 | 110.5° | 109.6° |
| C8 | C7 | H7 | 110.5° | 109.7° |
| C7 | C8 | H8 | 107.6° | 109.5° |
| C6 | N3 | C7 | 125.4° | 120.9° |
| N3 | C6 | C5 | 124.7° | 120.0° |
| N3 | C7 | H6 | 110.5° | 109.6° |
| N3 | C7 | H7 | 110.5° | 109.7° |
| C6 | C5 | C16 | 120.7° | 120.0° |
| C6 | C5 | C4 | 119.3° | 120.1° |
| O3 | C9 | O4 | 125.5° | 120.0° |
| C9 | O4 | H21 | 109.5° | 117.1° |
| C5 | C16 | C17 | 119.7° | 119.9° |
| C16 | C5 | C4 | 119.3° | 119.9° |
| C5 | C16 | H19 | 120.1° | 120.0° |
| C16 | C17 | C2 | 120.6° | 120.1° |
| C16 | C17 | H20 | 119.7° | 120.0° |
| C17 | C16 | H19 | 120.1° | 120.1° |
| C5 | C4 | C3 | 121.6° | 119.9° |
| C5 | C4 | H5 | 119.2° | 120.0° |
| C17 | C2 | C3 | 119.6° | 120.1° |
| C17 | C2 | N2 | 123.5° | 119.9° |
| C2 | C17 | H20 | 119.7° | 119.9° |
| C4 | C3 | C2 | 119.1° | 120.1° |
| C4 | C3 | H4 | 120.4° | 120.0° |
| C3 | C4 | H5 | 119.2° | 120.1° |
| C3 | C2 | N2 | 116.9° | 120.0° |
| C2 | C3 | H4 | 120.5° | 119.9° |
| C2 | N2 | C1 | 126.0° | 120.0° |
| C2 | N2 | H3 | 117.0° | 120.0° |
| O1 | C1 | N2 | 124.4° | 120.0° |
| O1 | C1 | N1 | 123.8° | 120.0° |
| N2 | C1 | N1 | 111.8° | 120.0° |
| C1 | N2 | H3 | 117.0° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| H13 | C13 | H14 | 109.5° | 112.9° |
| H18 | C15 | H17 | 109.5° | 112.9° |
| H11 | C11 | H12 | 109.5° | 109.7° |
| H10 | C10 | H9 | 109.5° | 109.5° |
| H16 | C14 | H15 | 109.5° | 112.8° |
| H6 | C7 | H7 | 109.5° | 109.6° |
| H1 | N1 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H11 | 120.1° | 119.8° |
| C10 | C11 | C12 | H12 | 120.1° | 119.8° |
| C10 | C11 | C12 | C13 | 167.5° | 178.4° |
| C11 | C10 | C8 | H10 | 120.0° | 120.0° |
| C11 | C10 | C8 | H9 | 119.9° | 120.0° |
| C10 | C11 | C12 | C15 | 69.3° | 80.2° |
| C10 | C11 | C12 | N3 | 56.0° | 50.7° |
| C11 | C10 | C8 | C9 | 176.6° | 176.9° |
| C11 | C10 | C8 | C7 | 58.8° | 63.1° |
| C10 | C11 | H11 | H12 | 119.6° | 120.2° |
| C11 | C10 | H10 | H9 | 120.2° | 120.0° |
| C11 | C10 | C8 | H8 | 58.4° | 57.0° |
| C11 | C12 | C13 | C14 | 94.0° | 140.1° |
| C11 | C12 | C13 | C15 | 118.1° | 114.9° |
| C11 | C12 | C13 | N3 | 133.6° | 130.2° |
| C11 | C12 | C15 | C14 | 94.4° | 140.1° |
| C12 | C11 | C10 | C8 | 54.8° | 58.9° |
| C11 | C12 | C15 | N3 | 125.6° | 130.3° |
| C11 | C12 | N3 | C6 | 113.2° | 130.7° |
| C11 | C12 | N3 | C7 | 63.1° | 49.4° |
| C11 | C12 | C13 | H13 | 149.5° | 25.6° |
| C11 | C12 | C13 | H14 | 22.4° | 105.4° |
| C11 | C12 | C15 | H18 | 22.1° | 105.5° |
| C11 | C12 | C15 | H17 | 149.1° | 25.5° |
| C12 | C11 | H11 | H12 | 119.6° | 120.2° |
| C12 | C11 | C10 | H10 | 174.7° | 178.9° |
| C12 | C11 | C10 | H9 | 65.1° | 61.1° |
| C14 | C13 | C12 | H13 | 116.5° | 114.5° |
| C14 | C13 | C12 | H14 | 116.4° | 114.5° |
| C13 | C14 | C15 | H16 | 115.7° | 114.6° |
| C13 | C14 | C15 | H15 | 115.8° | 114.6° |
| C14 | C13 | C12 | C15 | 24.0° | 25.2° |
| C14 | C13 | C12 | N3 | 132.3° | 89.7° |
| C14 | C13 | H13 | H14 | 129.4° | 131.4° |
| C13 | C14 | C15 | H18 | 141.0° | 139.5° |
| C13 | C14 | C15 | H17 | 92.0° | 89.5° |
| C13 | C14 | H16 | H15 | 131.2° | 131.2° |
| C13 | C12 | C15 | N3 | 116.0° | 114.8° |
| C13 | C12 | N3 | C6 | 23.9° | 0.2° |
| C13 | C12 | N3 | C7 | 159.8° | 179.7° |
| C12 | C13 | H13 | H14 | 129.5° | 131.3° |
| C13 | C12 | C15 | H18 | 140.5° | 139.6° |
| C13 | C12 | C15 | H17 | 92.6° | 89.5° |
| C13 | C12 | C11 | H11 | 47.4° | 61.8° |
| C13 | C12 | C11 | H12 | 72.4° | 58.6° |
| C12 | C13 | C14 | H16 | 91.5° | 139.7° |
| C12 | C13 | C14 | H15 | 140.0° | 89.5° |
| C14 | C15 | C12 | H18 | 116.5° | 114.5° |
| C14 | C15 | C12 | H17 | 116.5° | 114.6° |
| C14 | C15 | C12 | N3 | 140.0° | 89.7° |
| C15 | C14 | C13 | H13 | 92.2° | 89.4° |
| C15 | C14 | C13 | H14 | 140.7° | 139.6° |
| C14 | C15 | H18 | H17 | 129.3° | 131.4° |
| C15 | C14 | H16 | H15 | 131.1° | 131.2° |
| C10 | C8 | C9 | C7 | 123.8° | 120.1° |
| C10 | C8 | C9 | H8 | 118.1° | 120.0° |
| C10 | C8 | C7 | H8 | 117.3° | 120.1° |
| C10 | C8 | C7 | N3 | 62.0° | 56.4° |
| C10 | C8 | C9 | O3 | 98.0° | 0.0° |
| C10 | C8 | C9 | O4 | 81.5° | 180.0° |
| C8 | C10 | C11 | H11 | 174.9° | 60.9° |
| C8 | C10 | C11 | H12 | 65.3° | 178.8° |
| C8 | C10 | H10 | H9 | 120.2° | 120.0° |
| C10 | C8 | C7 | H6 | 178.7° | 176.2° |
| C10 | C8 | C7 | H7 | 57.3° | 63.5° |
| C15 | C12 | N3 | C6 | 116.8° | 98.4° |
| C15 | C12 | N3 | C7 | 66.9° | 81.6° |
| C15 | C12 | C13 | H13 | 92.5° | 89.4° |
| C15 | C12 | C13 | H14 | 140.5° | 139.7° |
| C12 | C15 | H18 | H17 | 129.3° | 131.3° |
| C15 | C12 | C11 | H11 | 50.9° | 160.0° |
| C15 | C12 | C11 | H12 | 170.6° | 39.7° |
| C12 | C15 | C14 | H16 | 91.3° | 139.7° |
| C12 | C15 | C14 | H15 | 140.3° | 89.5° |
| C12 | N3 | C6 | O2 | 2.1° | 6.5° |
| C12 | N3 | C7 | C8 | 64.3° | 51.2° |
| C12 | N3 | C6 | C7 | 175.8° | 180.0° |
| C12 | N3 | C6 | C5 | 174.2° | 173.5° |
| N3 | C12 | C13 | H13 | 15.9° | 155.8° |
| N3 | C12 | C13 | H14 | 111.2° | 24.8° |
| N3 | C12 | C15 | H18 | 103.5° | 24.8° |
| N3 | C12 | C15 | H17 | 23.5° | 155.7° |
| N3 | C12 | C11 | H11 | 176.1° | 69.1° |
| N3 | C12 | C11 | H12 | 64.1° | 170.6° |
| C12 | N3 | C7 | H6 | 176.3° | 170.9° |
| C12 | N3 | C7 | H7 | 55.0° | 68.7° |
| O2 | C6 | N3 | C5 | 172.1° | 180.0° |
| O2 | C6 | N3 | C7 | 177.9° | 173.5° |
| O2 | C6 | C5 | C16 | 39.5° | 36.6° |
| O2 | C6 | C5 | C4 | 130.9° | 143.9° |
| C9 | C8 | C7 | H8 | 118.3° | 119.9° |
| C9 | C8 | C7 | N3 | 173.5° | 176.4° |
| C8 | C9 | O3 | O4 | 179.4° | 180.0° |
| C9 | C8 | C10 | H10 | 56.6° | 56.9° |
| C9 | C8 | C10 | H9 | 63.5° | 63.1° |
| C9 | C8 | C7 | H6 | 54.2° | 63.9° |
| C9 | C8 | C7 | H7 | 67.1° | 56.5° |
| C8 | C9 | O4 | H21 | 179.4° | 180.0° |
| C8 | C7 | N3 | C6 | 111.8° | 128.8° |
| C8 | C7 | N3 | H6 | 119.3° | 119.7° |
| C8 | C7 | N3 | H7 | 119.3° | 119.9° |
| C7 | C8 | C9 | O3 | 138.2° | 120.1° |
| C7 | C8 | C9 | O4 | 42.4° | 59.9° |
| C7 | C8 | C10 | H10 | 178.7° | 176.9° |
| C7 | C8 | C10 | H9 | 61.1° | 56.9° |
| C8 | C7 | H6 | H7 | 122.0° | 120.4° |
| N3 | C6 | C5 | C16 | 147.8° | 143.4° |
| N3 | C6 | C5 | C4 | 41.8° | 36.1° |
| C6 | N3 | C7 | H6 | 7.5° | 9.1° |
| C6 | N3 | C7 | H7 | 128.8° | 111.3° |
| C7 | N3 | C6 | C5 | 10.0° | 6.5° |
| N3 | C7 | H6 | H7 | 121.9° | 120.5° |
| N3 | C7 | C8 | H8 | 55.2° | 63.6° |
| C6 | C5 | C16 | C4 | 170.4° | 179.5° |
| C6 | C5 | C16 | C17 | 175.0° | 180.0° |
| C6 | C5 | C4 | C3 | 175.3° | 179.7° |
| C6 | C5 | C16 | H19 | 5.0° | 0.0° |
| C6 | C5 | C4 | H5 | 4.7° | 0.3° |
| O3 | C9 | C8 | H8 | 20.1° | 119.9° |
| O3 | C9 | O4 | H21 | 0.0° | 0.0° |
| O4 | C9 | C8 | H8 | 160.5° | 60.0° |
| C5 | C16 | C17 | H19 | 180.0° | 180.0° |
| C5 | C16 | C17 | C2 | 2.2° | 0.0° |
| C16 | C5 | C4 | C3 | 4.7° | 0.8° |
| C5 | C16 | C17 | H20 | 177.7° | 179.7° |
| C16 | C5 | C4 | H5 | 175.3° | 179.8° |
| C17 | C16 | C5 | C4 | 4.5° | 0.5° |
| C16 | C17 | C2 | H20 | 180.0° | 179.8° |
| C16 | C17 | C2 | C3 | 0.0° | 0.2° |
| C16 | C17 | C2 | N2 | 178.6° | 179.7° |
| C5 | C4 | C3 | H5 | 180.0° | 179.4° |
| C5 | C4 | C3 | C2 | 2.5° | 0.6° |
| C4 | C5 | C16 | H19 | 175.5° | 179.5° |
| C5 | C4 | C3 | H4 | 177.5° | 179.5° |
| C17 | C2 | C3 | C4 | 0.1° | 0.1° |
| C17 | C2 | C3 | N2 | 178.7° | 179.9° |
| C17 | C2 | N2 | C1 | 4.1° | 35.3° |
| C2 | C17 | C16 | H19 | 177.8° | 180.0° |
| C17 | C2 | C3 | H4 | 179.9° | 180.0° |
| C17 | C2 | N2 | H3 | 175.9° | 144.6° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | N2 | 178.8° | 180.0° |
| C3 | C2 | N2 | C1 | 177.3° | 144.8° |
| C3 | C2 | C17 | H20 | 180.0° | 180.0° |
| C2 | C3 | C4 | H5 | 177.5° | 180.0° |
| C3 | C2 | N2 | H3 | 2.7° | 35.4° |
| C2 | N2 | C1 | O1 | 0.6° | 4.6° |
| C2 | N2 | C1 | H3 | 180.0° | 179.9° |
| C2 | N2 | C1 | N1 | 179.1° | 175.3° |
| N2 | C2 | C17 | H20 | 1.4° | 0.0° |
| N2 | C2 | C3 | H4 | 1.2° | 0.1° |
| O1 | C1 | N2 | N1 | 179.8° | 179.9° |
| O1 | C1 | N1 | H1 | 0.0° | 180.0° |
| O1 | C1 | N1 | H2 | 180.0° | 0.0° |
| O1 | C1 | N2 | H3 | 179.4° | 175.3° |
| N2 | C1 | N1 | H1 | 179.7° | 0.1° |
| N2 | C1 | N1 | H2 | 0.2° | 180.0° |
| C1 | N1 | H1 | H2 | 180.0° | 179.9° |
| N1 | C1 | N2 | H3 | 0.9° | 4.8° |
| H13 | C13 | C14 | H16 | 152.0° | 25.2° |
| H13 | C13 | C14 | H15 | 23.5° | 156.0° |
| H14 | C13 | C14 | H16 | 25.0° | 105.8° |
| H14 | C13 | C14 | H15 | 103.5° | 24.9° |
| H20 | C17 | C16 | H19 | 2.3° | 0.3° |
| H18 | C15 | C14 | H16 | 25.3° | 105.9° |
| H18 | C15 | C14 | H15 | 103.2° | 24.9° |
| H17 | C15 | C14 | H16 | 152.2° | 25.1° |
| H17 | C15 | C14 | H15 | 23.8° | 155.9° |
| H11 | C11 | C10 | H10 | 65.1° | 59.1° |
| H11 | C11 | C10 | H9 | 55.0° | 179.0° |
| H12 | C11 | C10 | H10 | 54.6° | 61.3° |
| H12 | C11 | C10 | H9 | 174.8° | 58.7° |
| H10 | C10 | C8 | H8 | 61.6° | 63.0° |
| H9 | C10 | C8 | H8 | 178.3° | 177.0° |
| H4 | C3 | C4 | H5 | 2.5° | 0.1° |
| H6 | C7 | C8 | H8 | 64.1° | 56.1° |
| H7 | C7 | C8 | H8 | 174.6° | 176.4° |
