3JY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | P16 | doub | 1.48Å | 1.49Å | |
| O19 | P16 | sing | 1.61Å | 1.56Å | |
| P16 | O17 | sing | 1.61Å | 1.55Å | |
| P16 | C12 | sing | 1.82Å | 1.84Å | |
| C20 | C10 | sing | 1.55Å | 1.50Å | |
| C20 | C7 | sing | 1.55Å | 1.50Å | |
| O11 | C10 | sing | 1.43Å | 1.34Å | |
| O11 | C12 | sing | 1.43Å | 1.39Å | |
| C10 | C9 | sing | 1.54Å | 1.50Å | |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| C7 | N6 | sing | 1.46Å | 1.48Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| O14 | C13 | doub | 1.21Å | 1.21Å | |
| O23 | C22 | doub | 1.22Å | 1.18Å | |
| C13 | O15 | sing | 1.34Å | 1.20Å | |
| N6 | C22 | sing | 1.35Å | 1.34Å | |
| N6 | C5 | sing | 1.37Å | 1.35Å | |
| C22 | N21 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | sing | 1.54Å | 1.50Å | |
| C5 | C3 | doub | 1.35Å | 1.40Å | |
| N21 | C2 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | sing | 1.42Å | 1.39Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.22Å | 1.35Å | |
| N21 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| O19 | H15 | sing | 0.97Å | 0.95Å | |
| O17 | H16 | sing | 0.97Å | 0.95Å | |
| O15 | C1 | sing | 1.45Å | 51.02Å | |
| C1 | H17 | sing | 1.09Å | 0.00Å | |
| C1 | H18 | sing | 1.09Å | 0.00Å | |
| C1 | H19 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | P16 | O19 | 109.3° | 109.5° |
| O18 | P16 | O17 | 111.7° | 109.5° |
| O18 | P16 | C12 | 108.2° | 109.4° |
| O19 | P16 | O17 | 110.1° | 109.5° |
| O19 | P16 | C12 | 110.1° | 109.5° |
| P16 | O19 | H15 | 109.5° | 114.0° |
| O17 | P16 | C12 | 107.4° | 109.5° |
| P16 | O17 | H16 | 109.5° | 114.0° |
| P16 | C12 | O11 | 99.3° | 109.5° |
| P16 | C12 | C13 | 107.0° | 109.5° |
| P16 | C12 | H6 | 106.1° | 109.4° |
| C10 | C20 | C7 | 107.6° | 102.7° |
| C20 | C10 | O11 | 115.2° | 110.5° |
| C20 | C10 | C9 | 105.6° | 104.2° |
| C10 | C20 | H3 | 109.9° | 110.8° |
| C10 | C20 | H4 | 109.9° | 110.7° |
| C20 | C10 | H5 | 107.9° | 110.5° |
| C20 | C7 | N6 | 109.4° | 110.5° |
| C20 | C7 | C8 | 106.6° | 104.2° |
| C20 | C7 | H2 | 108.3° | 110.6° |
| C7 | C20 | H3 | 110.0° | 110.8° |
| C7 | C20 | H4 | 109.9° | 110.8° |
| C10 | O11 | C12 | 126.1° | 114.0° |
| O11 | C10 | C9 | 110.0° | 110.5° |
| O11 | C10 | H5 | 110.0° | 110.5° |
| O11 | C12 | C13 | 120.8° | 109.5° |
| O11 | C12 | H6 | 111.7° | 109.5° |
| C10 | C9 | C8 | 106.5° | 106.6° |
| C9 | C10 | H5 | 107.9° | 110.5° |
| C10 | C9 | H7 | 110.2° | 110.0° |
| C10 | C9 | H8 | 110.2° | 110.0° |
| C12 | C13 | O14 | 123.6° | 120.0° |
| C12 | C13 | O15 | 119.0° | 120.0° |
| C13 | C12 | H6 | 110.3° | 109.4° |
| N6 | C7 | C8 | 115.8° | 110.5° |
| C7 | N6 | C22 | 119.5° | 119.7° |
| C7 | N6 | C5 | 119.8° | 119.7° |
| N6 | C7 | H2 | 108.5° | 110.5° |
| C7 | C8 | C9 | 105.9° | 106.6° |
| C8 | C7 | H2 | 108.0° | 110.5° |
| C7 | C8 | H9 | 110.3° | 110.1° |
| C7 | C8 | H10 | 110.3° | 110.0° |
| O14 | C13 | O15 | 117.4° | 120.0° |
| O23 | C22 | N6 | 119.7° | 119.5° |
| O23 | C22 | N21 | 119.6° | 119.5° |
| C13 | O15 | C1 | 76.1° | 117.0° |
| C22 | N6 | C5 | 120.6° | 120.6° |
| N6 | C22 | N21 | 120.7° | 120.9° |
| N6 | C5 | C3 | 120.0° | 119.7° |
| N6 | C5 | H11 | 120.0° | 120.2° |
| C22 | N21 | C2 | 121.2° | 120.3° |
| C22 | N21 | H1 | 119.4° | 119.9° |
| C8 | C9 | H7 | 110.2° | 110.0° |
| C8 | C9 | H8 | 110.2° | 110.0° |
| C9 | C8 | H9 | 110.4° | 110.0° |
| C9 | C8 | H10 | 110.4° | 110.0° |
| C5 | C3 | C2 | 118.0° | 119.1° |
| C5 | C3 | C4 | 122.0° | 120.4° |
| C3 | C5 | H11 | 120.0° | 120.2° |
| N21 | C2 | C3 | 119.4° | 119.4° |
| N21 | C2 | O1 | 121.1° | 120.3° |
| C2 | N21 | H1 | 119.4° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.5° |
| C3 | C2 | O1 | 119.5° | 120.3° |
| C3 | C4 | H12 | 109.5° | 109.4° |
| C3 | C4 | H13 | 109.5° | 109.5° |
| C3 | C4 | H14 | 109.4° | 109.5° |
| H3 | C20 | H4 | 109.5° | 110.8° |
| H7 | C9 | H8 | 109.5° | 110.1° |
| H9 | C8 | H10 | 109.5° | 110.0° |
| H12 | C4 | H13 | 109.4° | 109.4° |
| H12 | C4 | H14 | 109.5° | 109.6° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| O15 | C1 | H17 | 90.0° | 109.4° |
| O15 | C1 | H18 | 90.0° | 109.5° |
| O15 | C1 | H19 | 90.0° | 109.4° |
| H17 | C1 | H18 | 90.0° | 109.6° |
| H17 | C1 | H19 | 90.0° | 109.4° |
| H18 | C1 | H19 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | P16 | O19 | O17 | 123.0° | 120.0° |
| O18 | P16 | O19 | C12 | 118.8° | 120.0° |
| O18 | P16 | O17 | C12 | 118.5° | 120.0° |
| O18 | P16 | C12 | O11 | 7.2° | 76.7° |
| O18 | P16 | C12 | C13 | 119.1° | 43.3° |
| O18 | P16 | C12 | H6 | 123.2° | 163.3° |
| O18 | P16 | O19 | H15 | 0.0° | 49.8° |
| O18 | P16 | O17 | H16 | 0.0° | 60.0° |
| O19 | P16 | O17 | C12 | 119.8° | 120.0° |
| O19 | P16 | C12 | O11 | 112.2° | 43.2° |
| O19 | P16 | C12 | C13 | 121.4° | 163.3° |
| O19 | P16 | C12 | H6 | 3.7° | 76.7° |
| O19 | P16 | O17 | H16 | 121.6° | 180.0° |
| O17 | P16 | C12 | O11 | 127.9° | 163.2° |
| O17 | P16 | C12 | C13 | 1.6° | 76.7° |
| O17 | P16 | C12 | H6 | 116.1° | 43.3° |
| O17 | P16 | O19 | H15 | 123.0° | 169.9° |
| P16 | C12 | O11 | C10 | 127.6° | 91.3° |
| P16 | C12 | O11 | C13 | 116.3° | 120.1° |
| P16 | C12 | O11 | H6 | 111.6° | 120.0° |
| P16 | C12 | C13 | H6 | 115.0° | 120.0° |
| P16 | C12 | C13 | O14 | 55.9° | 145.0° |
| P16 | C12 | C13 | O15 | 122.5° | 35.0° |
| C12 | P16 | O19 | H15 | 118.8° | 70.1° |
| C12 | P16 | O17 | H16 | 118.5° | 60.0° |
| C10 | C20 | C7 | H3 | 119.7° | 118.3° |
| C10 | C20 | C7 | H4 | 119.7° | 118.3° |
| C20 | C10 | O11 | C9 | 119.1° | 114.8° |
| C20 | C10 | O11 | H5 | 122.2° | 122.6° |
| C20 | C10 | O11 | C12 | 46.6° | 102.3° |
| C20 | C10 | C9 | H5 | 115.1° | 118.7° |
| C10 | C20 | C7 | N6 | 131.6° | 156.6° |
| C10 | C20 | C7 | C8 | 5.8° | 38.0° |
| C20 | C10 | C9 | C8 | 28.8° | 23.6° |
| C10 | C20 | C7 | H2 | 110.2° | 80.8° |
| C10 | C20 | H3 | H4 | 120.9° | 123.3° |
| C20 | C10 | C9 | H7 | 148.3° | 142.9° |
| C20 | C10 | C9 | H8 | 90.7° | 95.6° |
| C7 | C20 | C10 | O11 | 142.7° | 156.6° |
| C7 | C20 | C10 | C9 | 21.2° | 38.0° |
| C20 | C7 | N6 | C8 | 120.4° | 114.7° |
| C20 | C7 | N6 | H2 | 118.0° | 122.7° |
| C20 | C7 | C8 | H2 | 116.2° | 118.8° |
| C20 | C7 | N6 | C22 | 126.9° | 56.3° |
| C20 | C7 | N6 | C5 | 51.6° | 124.4° |
| C20 | C7 | C8 | C9 | 11.9° | 23.6° |
| C7 | C20 | H3 | H4 | 120.9° | 123.4° |
| C7 | C20 | C10 | H5 | 94.0° | 80.7° |
| C20 | C7 | C8 | H9 | 131.3° | 95.7° |
| C20 | C7 | C8 | H10 | 107.6° | 142.9° |
| O11 | C10 | C9 | H5 | 120.0° | 122.6° |
| C10 | O11 | C12 | C13 | 116.1° | 148.6° |
| O11 | C10 | C9 | C8 | 153.6° | 142.3° |
| O11 | C10 | C20 | H3 | 23.0° | 85.0° |
| O11 | C10 | C20 | H4 | 97.6° | 38.3° |
| C10 | O11 | C12 | H6 | 16.0° | 28.7° |
| O11 | C10 | C9 | H7 | 86.8° | 98.4° |
| O11 | C10 | C9 | H8 | 34.1° | 23.1° |
| C12 | O11 | C10 | C9 | 72.5° | 142.9° |
| O11 | C12 | C13 | H6 | 132.7° | 120.0° |
| O11 | C12 | C13 | O14 | 56.3° | 25.0° |
| O11 | C12 | C13 | O15 | 125.3° | 155.0° |
| C12 | O11 | C10 | H5 | 168.8° | 20.3° |
| C10 | C9 | C8 | C7 | 25.1° | 0.0° |
| C10 | C9 | C8 | H7 | 119.5° | 119.3° |
| C10 | C9 | C8 | H8 | 119.5° | 119.2° |
| C9 | C10 | C20 | H3 | 98.5° | 156.3° |
| C9 | C10 | C20 | H4 | 140.9° | 80.4° |
| C10 | C9 | H7 | H8 | 121.4° | 121.5° |
| C10 | C9 | C8 | H9 | 144.5° | 119.3° |
| C10 | C9 | C8 | H10 | 94.3° | 119.3° |
| C12 | C13 | O14 | O15 | 178.4° | 180.0° |
| C12 | C13 | O15 | C1 | 177.4° | 180.0° |
| N6 | C7 | C8 | H2 | 121.9° | 122.6° |
| C7 | N6 | C22 | O23 | 1.3° | 0.1° |
| C7 | N6 | C22 | C5 | 178.5° | 179.3° |
| C7 | N6 | C22 | N21 | 178.9° | 180.0° |
| N6 | C7 | C8 | C9 | 110.0° | 142.3° |
| C7 | N6 | C5 | C3 | 179.1° | 179.8° |
| N6 | C7 | C20 | H3 | 11.9° | 85.0° |
| N6 | C7 | C20 | H4 | 108.7° | 38.3° |
| N6 | C7 | C8 | H9 | 9.4° | 23.0° |
| N6 | C7 | C8 | H10 | 130.5° | 98.5° |
| C7 | N6 | C5 | H11 | 0.8° | 0.6° |
| C8 | C7 | N6 | C22 | 112.6° | 58.5° |
| C8 | C7 | N6 | C5 | 68.8° | 120.9° |
| C7 | C8 | C9 | H9 | 119.4° | 119.3° |
| C7 | C8 | C9 | H10 | 119.4° | 119.2° |
| C8 | C7 | C20 | H3 | 113.9° | 156.3° |
| C8 | C7 | C20 | H4 | 125.5° | 80.3° |
| C7 | C8 | C9 | H7 | 144.7° | 119.3° |
| C7 | C8 | C9 | H8 | 94.4° | 119.3° |
| C7 | C8 | H9 | H10 | 121.6° | 121.4° |
| O14 | C13 | C12 | H6 | 170.9° | 95.0° |
| O14 | C13 | O15 | C1 | 4.1° | 0.0° |
| O23 | C22 | N6 | N21 | 179.8° | 179.9° |
| O23 | C22 | N6 | C5 | 179.9° | 179.5° |
| O23 | C22 | N21 | C2 | 179.9° | 180.0° |
| O23 | C22 | N21 | H1 | 0.1° | 0.3° |
| O15 | C13 | C12 | H6 | 7.5° | 85.0° |
| C13 | O15 | C1 | H17 | 90.0° | 60.1° |
| C13 | O15 | C1 | H18 | 90.0° | 60.0° |
| C13 | O15 | C1 | H19 | 90.0° | 180.0° |
| C22 | N6 | C5 | C3 | 0.6° | 0.9° |
| N6 | C22 | N21 | C2 | 0.1° | 0.1° |
| N6 | C22 | N21 | H1 | 179.9° | 179.6° |
| C22 | N6 | C7 | H2 | 8.9° | 179.0° |
| C22 | N6 | C5 | H11 | 179.4° | 179.9° |
| C5 | N6 | C22 | N21 | 0.3° | 0.6° |
| N6 | C5 | C3 | H11 | 180.0° | 179.2° |
| N6 | C5 | C3 | C2 | 0.6° | 0.6° |
| N6 | C5 | C3 | C4 | 179.6° | 180.0° |
| C5 | N6 | C7 | H2 | 169.6° | 1.7° |
| C22 | N21 | C2 | H1 | 180.0° | 179.7° |
| C22 | N21 | C2 | C3 | 0.1° | 0.3° |
| C22 | N21 | C2 | O1 | 180.0° | 179.8° |
| C9 | C8 | C7 | H2 | 128.1° | 95.2° |
| C8 | C9 | C10 | H5 | 86.4° | 95.1° |
| C8 | C9 | H7 | H8 | 121.4° | 121.4° |
| C9 | C8 | H9 | H10 | 121.7° | 121.4° |
| C5 | C3 | C2 | N21 | 0.3° | 0.0° |
| C5 | C3 | C2 | C4 | 179.8° | 179.4° |
| C5 | C3 | C2 | O1 | 179.8° | 180.0° |
| C5 | C3 | C4 | H12 | 180.0° | 90.1° |
| C5 | C3 | C4 | H13 | 60.0° | 150.0° |
| C5 | C3 | C4 | H14 | 60.0° | 30.0° |
| N21 | C2 | C3 | O1 | 179.9° | 180.0° |
| N21 | C2 | C3 | C4 | 179.9° | 179.4° |
| C3 | C2 | N21 | H1 | 179.9° | 180.0° |
| C2 | C3 | C5 | H11 | 179.4° | 179.7° |
| C2 | C3 | C4 | H12 | 0.2° | 89.4° |
| C2 | C3 | C4 | H13 | 120.2° | 30.5° |
| C2 | C3 | C4 | H14 | 119.8° | 150.5° |
| C4 | C3 | C2 | O1 | 0.0° | 0.5° |
| C4 | C3 | C5 | H11 | 0.4° | 0.8° |
| C3 | C4 | H12 | H13 | 120.0° | 119.9° |
| C3 | C4 | H12 | H14 | 120.0° | 120.1° |
| C3 | C4 | H13 | H14 | 120.0° | 120.0° |
| O1 | C2 | N21 | H1 | 0.0° | 0.1° |
| H2 | C7 | C20 | H3 | 130.0° | 37.6° |
| H2 | C7 | C20 | H4 | 9.5° | 160.9° |
| H2 | C7 | C8 | H9 | 112.4° | 145.5° |
| H2 | C7 | C8 | H10 | 8.7° | 24.1° |
| H3 | C20 | C10 | H5 | 146.3° | 37.6° |
| H4 | C20 | C10 | H5 | 25.7° | 160.9° |
| H5 | C10 | C9 | H7 | 33.2° | 24.2° |
| H5 | C10 | C9 | H8 | 154.1° | 145.7° |
| H7 | C9 | C8 | H9 | 95.9° | 121.4° |
| H7 | C9 | C8 | H10 | 25.2° | 0.0° |
| H8 | C9 | C8 | H9 | 25.0° | 0.1° |
| H8 | C9 | C8 | H10 | 146.2° | 121.5° |
| H12 | C4 | H13 | H14 | 120.0° | 120.1° |
| O15 | C1 | H17 | H18 | 90.0° | 120.0° |
| O15 | C1 | H17 | H19 | 90.0° | 119.9° |
| O15 | C1 | H18 | H19 | 90.0° | 119.9° |
| H17 | C1 | H18 | H19 | 90.0° | 120.0° |
