JRY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | O15 | doub | 1.22Å | 1.16Å | |
| C07 | N08 | sing | 1.35Å | 1.42Å | |
| C09 | N08 | sing | 1.47Å | 1.41Å | |
| C09 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C07 | O1 | sing | 1.35Å | 1.80Å | |
| C09 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N08 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C07 | N08 | 111.5° | 120.0° |
| O15 | C07 | O1 | 102.4° | 120.0° |
| C07 | N08 | C09 | 100.5° | 120.0° |
| N08 | C07 | O1 | 146.1° | 120.0° |
| C07 | N08 | H12 | 129.7° | 120.1° |
| N08 | C09 | C10 | 132.6° | 109.5° |
| N08 | C09 | H1 | 103.4° | 109.4° |
| C09 | N08 | H12 | 129.7° | 119.9° |
| N08 | C09 | H14 | 103.4° | 109.5° |
| C09 | C10 | C11 | 131.1° | 109.5° |
| C10 | C09 | H1 | 103.5° | 109.5° |
| C09 | C10 | H2 | 103.8° | 109.5° |
| C10 | C09 | H14 | 103.4° | 109.5° |
| C09 | C10 | H15 | 103.8° | 109.5° |
| C10 | C11 | C12 | 102.0° | 109.5° |
| C11 | C10 | H2 | 103.8° | 109.4° |
| C10 | C11 | H3 | 111.3° | 109.4° |
| C10 | C11 | H4 | 111.3° | 109.5° |
| C11 | C10 | H15 | 103.8° | 109.5° |
| C11 | C12 | C13 | 112.1° | 109.5° |
| C12 | C11 | H3 | 111.3° | 109.5° |
| C12 | C11 | H4 | 111.3° | 109.5° |
| C11 | C12 | H5 | 108.8° | 109.5° |
| C11 | C12 | H6 | 108.8° | 109.5° |
| C12 | C13 | C14 | 112.8° | 109.5° |
| C13 | C12 | H5 | 108.8° | 109.4° |
| C13 | C12 | H6 | 108.8° | 109.5° |
| C12 | C13 | H7 | 108.7° | 109.4° |
| C12 | C13 | H8 | 108.7° | 109.5° |
| C14 | C13 | H7 | 108.6° | 109.5° |
| C14 | C13 | H8 | 108.6° | 109.5° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.4° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C07 | O1 | H13 | 109.5° | 117.0° |
| H1 | C09 | H14 | 109.5° | 109.4° |
| H2 | C10 | H15 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H11 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C07 | N08 | O1 | 179.6° | 179.6° |
| O15 | C07 | N08 | C09 | 179.8° | 0.0° |
| O15 | C07 | N08 | H12 | 0.2° | 180.0° |
| O15 | C07 | O1 | H13 | 0.0° | 0.1° |
| C07 | N08 | C09 | H12 | 180.0° | 180.0° |
| C07 | N08 | C09 | C10 | 162.7° | 180.0° |
| C07 | N08 | C09 | H1 | 74.4° | 60.0° |
| N08 | C07 | O1 | H13 | 179.7° | 179.7° |
| C07 | N08 | C09 | H14 | 39.7° | 60.0° |
| N08 | C09 | C10 | H1 | 122.9° | 120.0° |
| N08 | C09 | C10 | H14 | 122.9° | 120.0° |
| N08 | C09 | C10 | C11 | 9.1° | 180.0° |
| C09 | N08 | C07 | O1 | 0.5° | 179.7° |
| N08 | C09 | H1 | H14 | 109.7° | 119.9° |
| N08 | C09 | C10 | H2 | 131.9° | 60.0° |
| N08 | C09 | C10 | H15 | 113.7° | 60.0° |
| C09 | C10 | C11 | H2 | 122.7° | 120.0° |
| C09 | C10 | C11 | H15 | 122.8° | 120.0° |
| C09 | C10 | C11 | C12 | 165.1° | 180.0° |
| C10 | C09 | H1 | H14 | 109.8° | 120.0° |
| C09 | C10 | H2 | H15 | 110.4° | 120.0° |
| C09 | C10 | C11 | H3 | 46.3° | 60.0° |
| C09 | C10 | C11 | H4 | 76.1° | 60.0° |
| C10 | C09 | N08 | H12 | 17.3° | 0.0° |
| C10 | C11 | C12 | H3 | 118.8° | 120.0° |
| C10 | C11 | C12 | H4 | 118.8° | 120.0° |
| C10 | C11 | C12 | C13 | 134.6° | 180.0° |
| C11 | C10 | C09 | H1 | 113.8° | 60.0° |
| C11 | C10 | H2 | H15 | 110.3° | 120.0° |
| C10 | C11 | H3 | H4 | 123.5° | 120.0° |
| C10 | C11 | C12 | H5 | 14.2° | 60.0° |
| C10 | C11 | C12 | H6 | 105.0° | 59.9° |
| C11 | C10 | C09 | H14 | 132.0° | 60.0° |
| C11 | C12 | C13 | H5 | 120.4° | 120.0° |
| C11 | C12 | C13 | H6 | 120.4° | 120.1° |
| C11 | C12 | C13 | C14 | 179.4° | 180.0° |
| C12 | C11 | C10 | H2 | 72.1° | 60.0° |
| C12 | C11 | H3 | H4 | 123.5° | 120.1° |
| C11 | C12 | H5 | H6 | 118.8° | 120.0° |
| C11 | C12 | C13 | H7 | 58.9° | 60.0° |
| C11 | C12 | C13 | H8 | 60.1° | 60.0° |
| C12 | C11 | C10 | H15 | 42.3° | 60.0° |
| C12 | C13 | C14 | H7 | 120.5° | 120.0° |
| C12 | C13 | C14 | H8 | 120.5° | 120.0° |
| C13 | C12 | C11 | H3 | 106.6° | 60.0° |
| C13 | C12 | C11 | H4 | 15.8° | 60.0° |
| C13 | C12 | H5 | H6 | 118.8° | 120.0° |
| C12 | C13 | H7 | H8 | 118.5° | 120.0° |
| C12 | C13 | C14 | H9 | 180.0° | 60.0° |
| C12 | C13 | C14 | H10 | 60.0° | 60.0° |
| C12 | C13 | C14 | H11 | 60.0° | 180.0° |
| C14 | C13 | C12 | H5 | 60.3° | 60.0° |
| C14 | C13 | C12 | H6 | 58.9° | 59.9° |
| C14 | C13 | H7 | H8 | 118.5° | 120.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H11 | 120.0° | 120.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.0° |
| O1 | C07 | N08 | H12 | 179.5° | 0.3° |
| H1 | C09 | C10 | H2 | 9.0° | 60.0° |
| H1 | C09 | N08 | H12 | 105.6° | 120.1° |
| H1 | C09 | C10 | H15 | 123.5° | 180.0° |
| H2 | C10 | C11 | H3 | 169.1° | 180.0° |
| H2 | C10 | C11 | H4 | 46.7° | 60.0° |
| H2 | C10 | C09 | H14 | 105.2° | 180.0° |
| H3 | C11 | C12 | H5 | 133.0° | 180.0° |
| H3 | C11 | C12 | H6 | 13.8° | 60.0° |
| H3 | C11 | C10 | H15 | 76.4° | 60.0° |
| H4 | C11 | C12 | H5 | 104.6° | 60.0° |
| H4 | C11 | C12 | H6 | 136.2° | 179.9° |
| H4 | C11 | C10 | H15 | 161.1° | 180.0° |
| H5 | C12 | C13 | H7 | 179.3° | 180.0° |
| H5 | C12 | C13 | H8 | 60.2° | 60.0° |
| H6 | C12 | C13 | H7 | 61.6° | 60.1° |
| H6 | C12 | C13 | H8 | 179.4° | 180.0° |
| H7 | C13 | C14 | H9 | 59.5° | 180.0° |
| H7 | C13 | C14 | H10 | 179.5° | 60.0° |
| H7 | C13 | C14 | H11 | 60.5° | 60.0° |
| H8 | C13 | C14 | H9 | 59.5° | 60.0° |
| H8 | C13 | C14 | H10 | 60.5° | 180.0° |
| H8 | C13 | C14 | H11 | 179.5° | 60.0° |
| H9 | C14 | H10 | H11 | 120.0° | 120.0° |
| H12 | N08 | C09 | H14 | 140.2° | 120.0° |
| H14 | C09 | C10 | H15 | 9.2° | 60.0° |
