PRD_001237
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | O2 | sing | 1.35Å | 1.38Å | |
| O2 | C2 | sing | 1.45Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | C6 | sing | 1.46Å | 1.48Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.23Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.46Å | 1.48Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | O4 | doub | 1.21Å | 1.23Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | O5 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| N3 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| O5 | H23 | sing | 0.97Å | 0.95Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C7 | N2 | sing | 1.35Å | 1.35Å | |
| C10 | N3 | sing | 1.35Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 121.3° | 120.0° |
| O1 | C1 | N1 | 119.7° | 120.0° |
| C1 | O2 | C2 | 122.8° | 117.0° |
| O2 | C1 | N1 | 119.0° | 120.0° |
| O2 | C2 | C3 | 107.1° | 109.5° |
| O2 | C2 | C4 | 113.1° | 109.5° |
| O2 | C2 | C5 | 108.5° | 109.4° |
| C3 | C2 | C4 | 108.1° | 109.5° |
| C3 | C2 | C5 | 109.3° | 109.5° |
| C2 | C3 | H1 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.5° |
| C4 | C2 | C5 | 110.8° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.5° |
| C2 | C4 | H5 | 109.5° | 109.5° |
| C2 | C4 | H6 | 109.5° | 109.5° |
| C2 | C5 | H7 | 109.5° | 109.5° |
| C2 | C5 | H8 | 109.5° | 109.5° |
| C2 | C5 | H9 | 109.5° | 109.4° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H1 | C3 | H3 | 109.5° | 109.4° |
| H2 | C3 | H3 | 109.4° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.4° | 109.5° |
| C6 | N1 | H10 | 118.8° | 120.0° |
| N1 | C6 | C7 | 109.4° | 109.5° |
| N1 | C6 | C8 | 110.4° | 109.5° |
| N1 | C6 | H11 | 109.7° | 109.5° |
| C6 | N1 | C1 | 122.5° | 120.0° |
| H10 | N1 | C1 | 118.7° | 120.0° |
| C7 | C6 | C8 | 109.4° | 109.4° |
| C7 | C6 | H11 | 108.9° | 109.5° |
| C6 | C7 | O3 | 120.4° | 119.9° |
| C6 | C7 | N2 | 115.4° | 120.0° |
| C8 | C6 | H11 | 108.9° | 109.4° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| C6 | C8 | H13 | 109.4° | 109.5° |
| C6 | C8 | H14 | 109.5° | 109.4° |
| O3 | C7 | N2 | 124.1° | 120.0° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| C9 | N2 | H15 | 119.4° | 120.0° |
| N2 | C9 | C10 | 111.6° | 109.4° |
| N2 | C9 | C11 | 110.7° | 109.5° |
| N2 | C9 | H16 | 108.5° | 109.5° |
| C9 | N2 | C7 | 121.2° | 120.0° |
| H15 | N2 | C7 | 119.4° | 120.0° |
| C10 | C9 | C11 | 110.4° | 109.5° |
| C10 | C9 | H16 | 107.7° | 109.4° |
| C9 | C10 | O4 | 121.5° | 120.0° |
| C9 | C10 | N3 | 114.1° | 120.0° |
| C11 | C9 | H16 | 107.8° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.5° |
| C9 | C11 | H18 | 109.4° | 109.5° |
| C9 | C11 | H19 | 109.4° | 109.5° |
| O4 | C10 | N3 | 124.4° | 120.0° |
| H17 | C11 | H18 | 109.4° | 109.4° |
| H17 | C11 | H19 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| O5 | C12 | C13 | 109.5° | 109.5° |
| O5 | C12 | H20 | 109.5° | 109.4° |
| O5 | C12 | H21 | 109.5° | 109.4° |
| C12 | O5 | H23 | 109.5° | 114.0° |
| C12 | C13 | N3 | 109.0° | 109.4° |
| C12 | C13 | C14 | 110.8° | 109.5° |
| C13 | C12 | H20 | 109.5° | 109.5° |
| C13 | C12 | H21 | 109.4° | 109.5° |
| C12 | C13 | H24 | 108.9° | 109.5° |
| N3 | C13 | C14 | 109.5° | 109.4° |
| C13 | N3 | H22 | 118.9° | 120.0° |
| N3 | C13 | H24 | 109.8° | 109.5° |
| C13 | N3 | C10 | 122.2° | 120.0° |
| C14 | C13 | H24 | 108.9° | 109.5° |
| C13 | C14 | H25 | 109.5° | 109.5° |
| C13 | C14 | H26 | 109.5° | 109.5° |
| C13 | C14 | H27 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| H22 | N3 | C10 | 118.9° | 120.0° |
| H25 | C14 | H26 | 109.5° | 109.5° |
| H25 | C14 | H27 | 109.5° | 109.5° |
| H26 | C14 | H27 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 179.0° | 179.6° |
| O1 | C1 | O2 | C2 | 3.8° | 0.1° |
| O1 | C1 | N1 | C6 | 0.8° | 0.0° |
| O1 | C1 | N1 | H10 | 179.2° | 179.9° |
| C1 | O2 | C2 | C3 | 162.8° | 60.1° |
| C1 | O2 | C2 | C4 | 43.8° | 180.0° |
| C1 | O2 | C2 | C5 | 79.4° | 59.9° |
| O2 | C1 | N1 | C6 | 178.2° | 179.6° |
| O2 | C1 | N1 | H10 | 1.8° | 0.3° |
| O2 | C2 | C3 | C4 | 122.1° | 120.0° |
| O2 | C2 | C3 | C5 | 117.3° | 120.0° |
| O2 | C2 | C4 | C5 | 122.0° | 120.0° |
| O2 | C2 | C3 | H1 | 180.0° | 60.0° |
| O2 | C2 | C3 | H2 | 60.0° | 180.0° |
| O2 | C2 | C3 | H3 | 60.0° | 60.0° |
| O2 | C2 | C4 | H4 | 180.0° | 60.0° |
| O2 | C2 | C4 | H5 | 60.0° | 180.0° |
| O2 | C2 | C4 | H6 | 60.0° | 60.0° |
| O2 | C2 | C5 | H7 | 180.0° | 60.0° |
| O2 | C2 | C5 | H8 | 60.0° | 180.0° |
| O2 | C2 | C5 | H9 | 60.0° | 60.1° |
| C2 | O2 | C1 | N1 | 177.3° | 179.7° |
| C3 | C2 | C4 | C5 | 119.7° | 120.0° |
| C2 | C3 | H1 | H2 | 120.0° | 120.1° |
| C2 | C3 | H1 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 61.7° | 180.0° |
| C3 | C2 | C4 | H5 | 178.3° | 60.0° |
| C3 | C2 | C4 | H6 | 58.4° | 60.0° |
| C3 | C2 | C5 | H7 | 63.6° | 60.0° |
| C3 | C2 | C5 | H8 | 56.4° | 60.0° |
| C3 | C2 | C5 | H9 | 176.4° | 180.0° |
| C4 | C2 | C3 | H1 | 57.9° | 60.0° |
| C4 | C2 | C3 | H2 | 62.1° | 60.0° |
| C4 | C2 | C3 | H3 | 177.9° | 180.0° |
| C2 | C4 | H4 | H5 | 120.0° | 120.0° |
| C2 | C4 | H4 | H6 | 120.0° | 120.0° |
| C2 | C4 | H5 | H6 | 120.0° | 120.0° |
| C4 | C2 | C5 | H7 | 55.4° | 180.0° |
| C4 | C2 | C5 | H8 | 175.4° | 60.0° |
| C4 | C2 | C5 | H9 | 64.7° | 60.0° |
| C5 | C2 | C3 | H1 | 62.7° | 179.9° |
| C5 | C2 | C3 | H2 | 177.2° | 60.0° |
| C5 | C2 | C3 | H3 | 57.3° | 60.0° |
| C5 | C2 | C4 | H4 | 58.0° | 60.0° |
| C5 | C2 | C4 | H5 | 62.0° | 60.0° |
| C5 | C2 | C4 | H6 | 178.0° | 180.0° |
| C2 | C5 | H7 | H8 | 120.0° | 120.0° |
| C2 | C5 | H7 | H9 | 120.0° | 120.0° |
| C2 | C5 | H8 | H9 | 120.0° | 119.9° |
| H1 | C3 | H2 | H3 | 120.0° | 119.9° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| C6 | N1 | H10 | C1 | 180.0° | 179.9° |
| N1 | C6 | C7 | C8 | 121.1° | 120.0° |
| N1 | C6 | C7 | H11 | 120.0° | 120.0° |
| N1 | C6 | C8 | H11 | 120.6° | 120.0° |
| N1 | C6 | C7 | O3 | 26.5° | 0.0° |
| N1 | C6 | C8 | H12 | 180.0° | 180.0° |
| N1 | C6 | C8 | H13 | 60.0° | 60.0° |
| N1 | C6 | C8 | H14 | 60.0° | 60.0° |
| N1 | C6 | C7 | N2 | 153.3° | 180.0° |
| H10 | N1 | C6 | C7 | 115.0° | 24.9° |
| H10 | N1 | C6 | C8 | 5.5° | 95.0° |
| H10 | N1 | C6 | H11 | 125.6° | 145.0° |
| C7 | C6 | C8 | H11 | 118.9° | 120.0° |
| C6 | C7 | O3 | N2 | 179.8° | 180.0° |
| C7 | C6 | C8 | H12 | 59.5° | 59.9° |
| C7 | C6 | C8 | H13 | 179.5° | 180.0° |
| C7 | C6 | C8 | H14 | 60.5° | 60.0° |
| C6 | C7 | N2 | C9 | 179.5° | 180.0° |
| C6 | C7 | N2 | H15 | 0.5° | 0.1° |
| C7 | C6 | N1 | C1 | 65.0° | 155.0° |
| C8 | C6 | C7 | O3 | 94.6° | 120.0° |
| C6 | C8 | H12 | H13 | 120.0° | 120.0° |
| C6 | C8 | H12 | H14 | 120.0° | 120.0° |
| C6 | C8 | H13 | H14 | 120.0° | 120.0° |
| C8 | C6 | N1 | C1 | 174.5° | 85.0° |
| C8 | C6 | C7 | N2 | 85.6° | 60.0° |
| H11 | C6 | C7 | O3 | 146.5° | 120.0° |
| H11 | C6 | C8 | H12 | 59.4° | 60.0° |
| H11 | C6 | C8 | H13 | 60.6° | 60.0° |
| H11 | C6 | C8 | H14 | 179.4° | 180.0° |
| H11 | C6 | N1 | C1 | 54.4° | 35.0° |
| H11 | C6 | C7 | N2 | 33.4° | 60.0° |
| O3 | C7 | N2 | C9 | 0.3° | 0.1° |
| O3 | C7 | N2 | H15 | 179.7° | 179.9° |
| H12 | C8 | H13 | H14 | 120.0° | 120.0° |
| C9 | N2 | H15 | C7 | 180.0° | 180.0° |
| N2 | C9 | C10 | C11 | 123.5° | 120.0° |
| N2 | C9 | C10 | H16 | 119.0° | 120.0° |
| N2 | C9 | C11 | H16 | 118.5° | 120.1° |
| N2 | C9 | C10 | O4 | 41.1° | 0.0° |
| N2 | C9 | C11 | H17 | 180.0° | 60.0° |
| N2 | C9 | C11 | H18 | 60.0° | 59.9° |
| N2 | C9 | C11 | H19 | 60.0° | 180.0° |
| N2 | C9 | C10 | N3 | 139.6° | 180.0° |
| H15 | N2 | C9 | C10 | 61.0° | 25.0° |
| H15 | N2 | C9 | C11 | 62.3° | 95.0° |
| H15 | N2 | C9 | H16 | 179.6° | 144.9° |
| C10 | C9 | C11 | H16 | 117.4° | 120.0° |
| C9 | C10 | O4 | N3 | 179.2° | 180.0° |
| C10 | C9 | C11 | H17 | 55.9° | 180.0° |
| C10 | C9 | C11 | H18 | 175.9° | 60.0° |
| C10 | C9 | C11 | H19 | 64.1° | 60.0° |
| C9 | C10 | N3 | C13 | 179.3° | 180.0° |
| C9 | C10 | N3 | H22 | 0.8° | 0.0° |
| C10 | C9 | N2 | C7 | 119.0° | 155.0° |
| C11 | C9 | C10 | O4 | 82.5° | 120.0° |
| C9 | C11 | H17 | H18 | 120.0° | 120.0° |
| C9 | C11 | H17 | H19 | 120.0° | 120.0° |
| C9 | C11 | H18 | H19 | 120.0° | 120.0° |
| C11 | C9 | N2 | C7 | 117.7° | 85.0° |
| C11 | C9 | C10 | N3 | 96.8° | 60.0° |
| H16 | C9 | C10 | O4 | 160.1° | 119.9° |
| H16 | C9 | C11 | H17 | 61.5° | 60.1° |
| H16 | C9 | C11 | H18 | 58.5° | 180.0° |
| H16 | C9 | C11 | H19 | 178.5° | 60.0° |
| H16 | C9 | N2 | C7 | 0.4° | 35.1° |
| H16 | C9 | C10 | N3 | 20.6° | 60.0° |
| O4 | C10 | N3 | C13 | 0.0° | 0.0° |
| O4 | C10 | N3 | H22 | 180.0° | 180.0° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
| O5 | C12 | C13 | H20 | 120.0° | 120.0° |
| O5 | C12 | C13 | H21 | 120.0° | 120.0° |
| O5 | C12 | C13 | N3 | 59.4° | 65.0° |
| O5 | C12 | C13 | C14 | 61.1° | 54.9° |
| O5 | C12 | H20 | H21 | 120.0° | 119.9° |
| O5 | C12 | C13 | H24 | 179.1° | 175.0° |
| C12 | C13 | N3 | C14 | 121.3° | 119.9° |
| C12 | C13 | N3 | H24 | 119.1° | 120.1° |
| C12 | C13 | C14 | H24 | 119.8° | 120.1° |
| C13 | C12 | H20 | H21 | 120.0° | 120.0° |
| C12 | C13 | N3 | H22 | 98.0° | 25.0° |
| C13 | C12 | O5 | H23 | 180.0° | 180.0° |
| C12 | C13 | C14 | H25 | 180.0° | 60.1° |
| C12 | C13 | C14 | H26 | 60.0° | 179.9° |
| C12 | C13 | C14 | H27 | 60.0° | 60.0° |
| C12 | C13 | N3 | C10 | 82.0° | 155.0° |
| N3 | C13 | C14 | H24 | 120.0° | 120.0° |
| N3 | C13 | C12 | H20 | 179.4° | 175.0° |
| N3 | C13 | C12 | H21 | 60.6° | 55.0° |
| C13 | N3 | H22 | C10 | 180.0° | 180.0° |
| N3 | C13 | C14 | H25 | 59.8° | 180.0° |
| N3 | C13 | C14 | H26 | 60.2° | 60.0° |
| N3 | C13 | C14 | H27 | 179.8° | 59.9° |
| C14 | C13 | C12 | H20 | 59.0° | 65.0° |
| C14 | C13 | C12 | H21 | 178.9° | 175.0° |
| C14 | C13 | N3 | H22 | 23.3° | 95.0° |
| C13 | C14 | H25 | H26 | 120.0° | 120.0° |
| C13 | C14 | H25 | H27 | 120.0° | 120.1° |
| C13 | C14 | H26 | H27 | 120.0° | 120.0° |
| C14 | C13 | N3 | C10 | 156.6° | 85.0° |
| H20 | C12 | O5 | H23 | 59.9° | 60.0° |
| H20 | C12 | C13 | H24 | 60.9° | 55.0° |
| H21 | C12 | O5 | H23 | 60.0° | 59.9° |
| H21 | C12 | C13 | H24 | 59.1° | 65.0° |
| H22 | N3 | C13 | H24 | 142.9° | 145.0° |
| H24 | C13 | C14 | H25 | 60.2° | 60.0° |
| H24 | C13 | C14 | H26 | 179.8° | 60.0° |
| H24 | C13 | C14 | H27 | 59.8° | 179.9° |
| H24 | C13 | N3 | C10 | 37.1° | 35.0° |
| H25 | C14 | H26 | H27 | 120.0° | 120.0° |
