PRD_000989
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O1 | sing | 1.61Å | 1.48Å | |
| P1 | O2 | doub | 1.48Å | 1.61Å | |
| P1 | C1 | sing | 1.82Å | 1.82Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | C6 | sing | 1.47Å | 1.45Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.22Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C10 | sing | 1.54Å | 1.53Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | O4 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.55Å | 1.52Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| N3 | C13 | sing | 1.47Å | 1.46Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | O5 | doub | 1.21Å | 1.22Å | |
| C14 | O6 | sing | 1.34Å | 1.33Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| O6 | H28 | sing | 0.97Å | 0.95Å | |
| P1 | N1 | sing | 1.68Å | 1.76Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | N3 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P1 | O2 | 108.0° | 109.5° |
| O1 | P1 | C1 | 110.1° | 109.5° |
| P1 | O1 | H12 | 109.5° | 114.0° |
| O1 | P1 | N1 | 110.0° | 109.5° |
| O2 | P1 | C1 | 107.9° | 109.4° |
| O2 | P1 | N1 | 110.1° | 109.5° |
| P1 | C1 | C2 | 111.1° | 109.5° |
| P1 | C1 | H1 | 109.0° | 109.5° |
| P1 | C1 | H2 | 109.0° | 109.5° |
| C1 | P1 | N1 | 110.6° | 109.4° |
| C1 | C2 | C3 | 111.9° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H2 | 109.1° | 109.4° |
| C1 | C2 | H3 | 108.9° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C2 | C3 | C4 | 111.6° | 109.5° |
| C2 | C3 | C5 | 110.9° | 109.5° |
| C3 | C2 | H3 | 108.9° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.4° |
| C2 | C3 | H5 | 107.8° | 109.4° |
| C4 | C3 | C5 | 110.6° | 109.5° |
| C4 | C3 | H5 | 107.8° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C5 | C3 | H5 | 107.9° | 109.5° |
| C3 | C5 | H9 | 109.5° | 109.4° |
| C3 | C5 | H10 | 109.5° | 109.4° |
| C3 | C5 | H11 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.4° | 109.4° |
| H6 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.5° |
| H9 | C5 | H11 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| C6 | N1 | H13 | 107.0° | 111.0° |
| N1 | C6 | C7 | 114.1° | 109.5° |
| N1 | C6 | H14 | 108.3° | 109.5° |
| N1 | C6 | H15 | 108.3° | 109.4° |
| C6 | N1 | P1 | 119.0° | 111.0° |
| H13 | N1 | P1 | 107.0° | 111.0° |
| C7 | C6 | H14 | 108.3° | 109.5° |
| C7 | C6 | H15 | 108.3° | 109.5° |
| C6 | C7 | O3 | 120.4° | 120.0° |
| C6 | C7 | N2 | 118.4° | 120.0° |
| H14 | C6 | H15 | 109.5° | 109.5° |
| O3 | C7 | N2 | 121.1° | 120.0° |
| C8 | N2 | C12 | 110.9° | 108.7° |
| N2 | C8 | C9 | 113.0° | 109.9° |
| N2 | C8 | C10 | 102.6° | 107.3° |
| N2 | C8 | H16 | 109.9° | 109.9° |
| C8 | N2 | C7 | 121.0° | 125.7° |
| N2 | C12 | C11 | 102.6° | 104.7° |
| N2 | C12 | H21 | 111.1° | 110.4° |
| N2 | C12 | H22 | 111.2° | 110.4° |
| C12 | N2 | C7 | 128.0° | 125.6° |
| C9 | C8 | C10 | 113.2° | 109.9° |
| C9 | C8 | H16 | 109.1° | 109.9° |
| C8 | C9 | O4 | 118.5° | 120.0° |
| C8 | C9 | N3 | 117.5° | 120.0° |
| C10 | C8 | H16 | 108.9° | 110.0° |
| C8 | C10 | C11 | 106.9° | 102.9° |
| C8 | C10 | H17 | 110.1° | 110.7° |
| C8 | C10 | H18 | 110.1° | 110.8° |
| O4 | C9 | N3 | 123.9° | 120.0° |
| C11 | C10 | H17 | 110.1° | 110.7° |
| C11 | C10 | H18 | 110.1° | 110.7° |
| C10 | C11 | C12 | 106.7° | 101.5° |
| C10 | C11 | H19 | 110.1° | 111.0° |
| C10 | C11 | H20 | 110.2° | 111.0° |
| H17 | C10 | H18 | 109.4° | 110.8° |
| C12 | C11 | H19 | 110.2° | 111.2° |
| C12 | C11 | H20 | 110.2° | 110.9° |
| C11 | C12 | H21 | 111.2° | 110.5° |
| C11 | C12 | H22 | 111.1° | 110.3° |
| H19 | C11 | H20 | 109.5° | 110.9° |
| H21 | C12 | H22 | 109.5° | 110.4° |
| C13 | N3 | H23 | 115.9° | 120.0° |
| N3 | C13 | C14 | 109.2° | 109.4° |
| N3 | C13 | C15 | 113.8° | 109.5° |
| N3 | C13 | H24 | 109.1° | 109.4° |
| C13 | N3 | C9 | 128.2° | 120.0° |
| H23 | N3 | C9 | 115.9° | 120.0° |
| C14 | C13 | C15 | 107.9° | 109.5° |
| C14 | C13 | H24 | 108.5° | 109.5° |
| C13 | C14 | O5 | 120.9° | 120.0° |
| C13 | C14 | O6 | 120.3° | 120.0° |
| C15 | C13 | H24 | 108.2° | 109.5° |
| C13 | C15 | H25 | 109.5° | 109.5° |
| C13 | C15 | H26 | 109.5° | 109.5° |
| C13 | C15 | H27 | 109.5° | 109.5° |
| O5 | C14 | O6 | 118.7° | 119.9° |
| C14 | O6 | H28 | 109.5° | 117.0° |
| H25 | C15 | H26 | 109.5° | 109.4° |
| H25 | C15 | H27 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | O2 | C1 | 119.0° | 120.0° |
| O1 | P1 | O2 | N1 | 120.1° | 120.1° |
| O1 | P1 | C1 | N1 | 121.8° | 120.0° |
| O1 | P1 | C1 | C2 | 41.3° | 60.0° |
| O1 | P1 | C1 | H1 | 161.5° | 180.0° |
| O1 | P1 | C1 | H2 | 79.0° | 60.0° |
| O1 | P1 | N1 | C6 | 88.4° | 60.0° |
| O1 | P1 | N1 | H13 | 32.9° | 176.1° |
| O2 | P1 | C1 | N1 | 120.6° | 120.0° |
| O2 | P1 | C1 | C2 | 76.4° | 60.0° |
| O2 | P1 | O1 | H12 | 0.0° | 180.0° |
| O2 | P1 | C1 | H1 | 43.8° | 60.0° |
| O2 | P1 | C1 | H2 | 163.4° | 180.0° |
| O2 | P1 | N1 | C6 | 152.7° | 60.0° |
| O2 | P1 | N1 | H13 | 86.0° | 63.9° |
| P1 | C1 | C2 | H1 | 120.2° | 120.0° |
| P1 | C1 | C2 | H2 | 120.2° | 120.0° |
| P1 | C1 | C2 | C3 | 93.3° | 180.0° |
| C1 | P1 | O1 | H12 | 117.6° | 60.0° |
| P1 | C1 | H1 | H2 | 119.2° | 120.0° |
| P1 | C1 | C2 | H3 | 146.4° | 60.0° |
| P1 | C1 | C2 | H4 | 27.1° | 60.0° |
| C1 | P1 | N1 | C6 | 33.4° | 180.0° |
| C1 | P1 | N1 | H13 | 154.8° | 56.1° |
| C1 | C2 | C3 | H3 | 120.3° | 120.1° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 110.4° | 175.0° |
| C1 | C2 | C3 | C5 | 125.8° | 65.0° |
| C2 | C1 | H1 | H2 | 119.3° | 119.9° |
| C1 | C2 | H3 | H4 | 118.9° | 120.0° |
| C1 | C2 | C3 | H5 | 7.9° | 55.0° |
| C2 | C1 | P1 | N1 | 163.1° | 180.0° |
| C2 | C3 | C4 | C5 | 124.0° | 120.0° |
| C2 | C3 | C4 | H5 | 118.3° | 120.0° |
| C2 | C3 | C5 | H5 | 117.9° | 120.0° |
| C3 | C2 | C1 | H1 | 26.9° | 60.0° |
| C3 | C2 | C1 | H2 | 146.5° | 60.0° |
| C3 | C2 | H3 | H4 | 118.9° | 119.9° |
| C2 | C3 | C4 | H6 | 180.0° | 60.0° |
| C2 | C3 | C4 | H7 | 60.0° | 180.0° |
| C2 | C3 | C4 | H8 | 60.0° | 60.0° |
| C2 | C3 | C5 | H9 | 180.0° | 60.1° |
| C2 | C3 | C5 | H10 | 60.0° | 60.0° |
| C2 | C3 | C5 | H11 | 60.0° | 180.0° |
| C4 | C3 | C5 | H5 | 117.7° | 120.0° |
| C4 | C3 | C2 | H3 | 129.3° | 55.0° |
| C4 | C3 | C2 | H4 | 10.0° | 65.0° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | H6 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.1° |
| C4 | C3 | C5 | H9 | 55.7° | 60.0° |
| C4 | C3 | C5 | H10 | 175.6° | 180.0° |
| C4 | C3 | C5 | H11 | 64.3° | 60.0° |
| C5 | C3 | C2 | H3 | 5.5° | 175.0° |
| C5 | C3 | C2 | H4 | 113.8° | 55.1° |
| C5 | C3 | C4 | H6 | 56.0° | 60.0° |
| C5 | C3 | C4 | H7 | 64.0° | 60.0° |
| C5 | C3 | C4 | H8 | 176.1° | 180.0° |
| C3 | C5 | H9 | H10 | 120.0° | 120.0° |
| C3 | C5 | H9 | H11 | 120.0° | 119.9° |
| C3 | C5 | H10 | H11 | 120.0° | 120.0° |
| H12 | O1 | P1 | N1 | 120.2° | 60.0° |
| H1 | C1 | C2 | H3 | 93.4° | 180.0° |
| H1 | C1 | C2 | H4 | 147.3° | 60.0° |
| H1 | C1 | P1 | N1 | 76.7° | 60.0° |
| H2 | C1 | C2 | H3 | 26.1° | 60.0° |
| H2 | C1 | C2 | H4 | 93.1° | 180.0° |
| H2 | C1 | P1 | N1 | 42.8° | 60.0° |
| H3 | C2 | C3 | H5 | 112.5° | 65.1° |
| H4 | C2 | C3 | H5 | 128.2° | 175.0° |
| H5 | C3 | C4 | H6 | 61.7° | 180.0° |
| H5 | C3 | C4 | H7 | 178.3° | 60.0° |
| H5 | C3 | C4 | H8 | 58.3° | 60.0° |
| H5 | C3 | C5 | H9 | 62.1° | 180.0° |
| H5 | C3 | C5 | H10 | 57.9° | 60.0° |
| H5 | C3 | C5 | H11 | 177.9° | 60.0° |
| H6 | C4 | H7 | H8 | 119.9° | 120.0° |
| H9 | C5 | H10 | H11 | 120.0° | 120.1° |
| C6 | N1 | H13 | P1 | 128.7° | 123.9° |
| N1 | C6 | C7 | H14 | 120.7° | 120.0° |
| N1 | C6 | C7 | H15 | 120.7° | 119.9° |
| N1 | C6 | H14 | H15 | 117.9° | 119.9° |
| N1 | C6 | C7 | O3 | 117.8° | 0.0° |
| N1 | C6 | C7 | N2 | 64.3° | 180.0° |
| H13 | N1 | C6 | C7 | 54.0° | 101.1° |
| H13 | N1 | C6 | H14 | 66.7° | 19.0° |
| H13 | N1 | C6 | H15 | 174.7° | 138.9° |
| C7 | C6 | H14 | H15 | 117.9° | 120.1° |
| C6 | C7 | O3 | N2 | 177.8° | 179.9° |
| C6 | C7 | N2 | C8 | 91.1° | 180.0° |
| C6 | C7 | N2 | C12 | 90.9° | 0.3° |
| C7 | C6 | N1 | P1 | 175.4° | 135.0° |
| H14 | C6 | C7 | O3 | 2.9° | 120.0° |
| H14 | C6 | N1 | P1 | 54.7° | 104.9° |
| H14 | C6 | C7 | N2 | 175.0° | 59.9° |
| H15 | C6 | C7 | O3 | 121.5° | 120.0° |
| H15 | C6 | N1 | P1 | 64.0° | 15.0° |
| H15 | C6 | C7 | N2 | 56.4° | 60.1° |
| O3 | C7 | N2 | C8 | 86.8° | 0.0° |
| O3 | C7 | N2 | C12 | 91.2° | 179.7° |
| C8 | N2 | C12 | C7 | 178.2° | 179.8° |
| N2 | C8 | C9 | C10 | 116.1° | 117.8° |
| N2 | C8 | C9 | H16 | 122.5° | 121.0° |
| N2 | C8 | C10 | H16 | 116.4° | 119.4° |
| N2 | C8 | C9 | O4 | 80.5° | 0.0° |
| N2 | C8 | C10 | C11 | 17.5° | 22.2° |
| N2 | C8 | C10 | H17 | 102.1° | 140.6° |
| N2 | C8 | C10 | H18 | 137.1° | 96.1° |
| C8 | N2 | C12 | C11 | 32.5° | 24.4° |
| C8 | N2 | C12 | H21 | 86.4° | 94.5° |
| C8 | N2 | C12 | H22 | 151.4° | 143.2° |
| N2 | C8 | C9 | N3 | 100.8° | 180.0° |
| C12 | N2 | C8 | C9 | 154.0° | 120.7° |
| C12 | N2 | C8 | C10 | 31.8° | 1.3° |
| C12 | N2 | C8 | H16 | 84.0° | 118.2° |
| N2 | C12 | C11 | C10 | 19.3° | 37.3° |
| N2 | C12 | C11 | H21 | 118.9° | 118.8° |
| N2 | C12 | C11 | H22 | 118.9° | 118.7° |
| N2 | C12 | C11 | H19 | 100.3° | 80.8° |
| N2 | C12 | C11 | H20 | 138.8° | 155.3° |
| N2 | C12 | H21 | H22 | 123.2° | 122.3° |
| C9 | C8 | C10 | H16 | 121.6° | 121.1° |
| C8 | C9 | O4 | N3 | 178.7° | 180.0° |
| C9 | C8 | C10 | C11 | 139.5° | 97.2° |
| C9 | C8 | C10 | H17 | 19.9° | 21.1° |
| C9 | C8 | C10 | H18 | 100.9° | 144.4° |
| C8 | C9 | N3 | C13 | 142.0° | 180.0° |
| C8 | C9 | N3 | H23 | 38.0° | 0.1° |
| C9 | C8 | N2 | C7 | 24.4° | 59.5° |
| C10 | C8 | C9 | O4 | 163.5° | 117.8° |
| C8 | C10 | C11 | H17 | 119.6° | 118.3° |
| C8 | C10 | C11 | H18 | 119.6° | 118.4° |
| C8 | C10 | H17 | H18 | 121.2° | 123.3° |
| C8 | C10 | C11 | C12 | 1.1° | 35.7° |
| C8 | C10 | C11 | H19 | 118.4° | 82.5° |
| C8 | C10 | C11 | H20 | 120.7° | 153.6° |
| C10 | C8 | N2 | C7 | 146.6° | 179.0° |
| C10 | C8 | C9 | N3 | 15.3° | 62.2° |
| H16 | C8 | C9 | O4 | 42.0° | 121.0° |
| H16 | C8 | C10 | C11 | 98.9° | 141.7° |
| H16 | C8 | C10 | H17 | 141.5° | 100.0° |
| H16 | C8 | C10 | H18 | 20.7° | 23.3° |
| H16 | C8 | N2 | C7 | 97.7° | 61.5° |
| H16 | C8 | C9 | N3 | 136.7° | 59.0° |
| O4 | C9 | N3 | C13 | 39.3° | 0.0° |
| O4 | C9 | N3 | H23 | 140.7° | 179.9° |
| C11 | C10 | H17 | H18 | 121.1° | 123.2° |
| C10 | C11 | C12 | H19 | 119.5° | 118.2° |
| C10 | C11 | C12 | H20 | 119.6° | 118.0° |
| C10 | C11 | H19 | H20 | 121.3° | 123.9° |
| C10 | C11 | C12 | H21 | 99.6° | 81.5° |
| C10 | C11 | C12 | H22 | 138.2° | 156.1° |
| H17 | C10 | C11 | C12 | 120.7° | 154.0° |
| H17 | C10 | C11 | H19 | 1.2° | 35.8° |
| H17 | C10 | C11 | H20 | 119.7° | 88.1° |
| H18 | C10 | C11 | C12 | 118.5° | 82.7° |
| H18 | C10 | C11 | H19 | 121.9° | 159.1° |
| H18 | C10 | C11 | H20 | 1.1° | 35.2° |
| C12 | C11 | H19 | H20 | 121.3° | 123.9° |
| C11 | C12 | H21 | H22 | 123.2° | 122.4° |
| C11 | C12 | N2 | C7 | 145.7° | 155.8° |
| H19 | C11 | C12 | H21 | 140.8° | 160.3° |
| H19 | C11 | C12 | H22 | 18.6° | 37.9° |
| H20 | C11 | C12 | H21 | 20.0° | 36.5° |
| H20 | C11 | C12 | H22 | 102.3° | 86.0° |
| H21 | C12 | N2 | C7 | 95.4° | 85.3° |
| H22 | C12 | N2 | C7 | 26.9° | 37.1° |
| C13 | N3 | H23 | C9 | 180.0° | 179.9° |
| N3 | C13 | C14 | C15 | 124.2° | 120.0° |
| N3 | C13 | C14 | H24 | 118.8° | 120.0° |
| N3 | C13 | C15 | H24 | 121.4° | 120.0° |
| N3 | C13 | C14 | O5 | 176.8° | 0.0° |
| N3 | C13 | C14 | O6 | 2.8° | 180.0° |
| N3 | C13 | C15 | H25 | 180.0° | 60.1° |
| N3 | C13 | C15 | H26 | 60.0° | 180.0° |
| N3 | C13 | C15 | H27 | 60.0° | 60.0° |
| H23 | N3 | C13 | C14 | 24.4° | 25.1° |
| H23 | N3 | C13 | C15 | 145.0° | 94.9° |
| H23 | N3 | C13 | H24 | 94.1° | 145.1° |
| C14 | C13 | C15 | H24 | 117.2° | 120.0° |
| C13 | C14 | O5 | O6 | 179.7° | 180.0° |
| C14 | C13 | C15 | H25 | 58.7° | 59.9° |
| C14 | C13 | C15 | H26 | 178.7° | 60.0° |
| C14 | C13 | C15 | H27 | 61.4° | 180.0° |
| C13 | C14 | O6 | H28 | 179.7° | 180.0° |
| C14 | C13 | N3 | C9 | 155.6° | 155.0° |
| C15 | C13 | C14 | O5 | 52.6° | 120.0° |
| C15 | C13 | C14 | O6 | 127.0° | 60.0° |
| C13 | C15 | H25 | H26 | 120.0° | 120.0° |
| C13 | C15 | H25 | H27 | 120.0° | 120.1° |
| C13 | C15 | H26 | H27 | 120.0° | 120.1° |
| C15 | C13 | N3 | C9 | 35.0° | 85.0° |
| H24 | C13 | C14 | O5 | 64.3° | 120.0° |
| H24 | C13 | C14 | O6 | 116.0° | 60.0° |
| H24 | C13 | C15 | H25 | 58.6° | 180.0° |
| H24 | C13 | C15 | H26 | 61.4° | 60.0° |
| H24 | C13 | C15 | H27 | 178.6° | 60.0° |
| H24 | C13 | N3 | C9 | 85.9° | 35.0° |
| O5 | C14 | O6 | H28 | 0.0° | 0.0° |
| H25 | C15 | H26 | H27 | 120.0° | 120.0° |
