J8T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | P1 | sing | 1.61Å | 1.51Å | |
| P1 | O4 | doub | 1.48Å | 1.50Å | |
| P1 | O5 | sing | 1.61Å | 1.62Å | |
| O5 | C4 | sing | 1.43Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C7 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C8 | sing | 1.53Å | 1.57Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C8 | O6 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| O7 | C9 | doub | 1.21Å | 1.24Å | |
| C9 | N2 | sing | 1.35Å | 1.33Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| P1 | O1 | sing | 1.61Å | 1.61Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | P1 | O4 | 119.0° | 109.5° |
| O3 | P1 | O5 | 111.2° | 109.5° |
| P1 | O3 | H9 | 109.5° | 114.0° |
| O3 | P1 | O1 | 109.5° | 109.4° |
| O4 | P1 | O5 | 105.0° | 109.5° |
| O4 | P1 | O1 | 109.3° | 109.5° |
| P1 | O5 | C4 | 121.4° | 123.0° |
| O5 | P1 | O1 | 101.5° | 109.5° |
| O5 | C4 | C5 | 110.3° | 109.5° |
| O5 | C4 | H1 | 109.3° | 109.5° |
| O5 | C4 | H2 | 109.3° | 109.4° |
| C4 | C5 | C7 | 108.4° | 109.5° |
| C4 | C5 | C8 | 112.9° | 109.5° |
| C4 | C5 | C6 | 107.9° | 109.5° |
| C5 | C4 | H1 | 109.3° | 109.5° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C7 | C5 | C8 | 109.8° | 109.5° |
| C7 | C5 | C6 | 107.4° | 109.5° |
| C5 | C7 | H6 | 109.5° | 109.5° |
| C5 | C7 | H7 | 109.5° | 109.5° |
| C5 | C7 | H8 | 109.5° | 109.4° |
| C8 | C5 | C6 | 110.3° | 109.4° |
| C5 | C8 | O6 | 109.4° | 109.5° |
| C5 | C8 | C9 | 119.5° | 109.5° |
| C5 | C8 | H12 | 106.0° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| C5 | C6 | H4 | 109.4° | 109.4° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| O6 | C8 | C9 | 107.5° | 109.5° |
| C8 | O6 | H11 | 109.5° | 114.0° |
| O6 | C8 | H12 | 107.6° | 109.4° |
| C8 | C9 | O7 | 120.2° | 120.0° |
| C8 | C9 | N2 | 117.3° | 120.0° |
| C9 | C8 | H12 | 106.3° | 109.5° |
| O7 | C9 | N2 | 122.4° | 120.0° |
| C9 | N2 | H13 | 120.0° | 120.0° |
| C9 | N2 | H14 | 120.0° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H8 | 109.4° | 109.4° |
| H7 | C7 | H8 | 109.4° | 109.5° |
| H13 | N2 | H14 | 120.0° | 120.0° |
| P1 | O1 | H10 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | P1 | O4 | O5 | 125.2° | 120.0° |
| O3 | P1 | O4 | O1 | 126.7° | 119.9° |
| O3 | P1 | O5 | O1 | 116.3° | 120.0° |
| O3 | P1 | O5 | C4 | 175.4° | 65.0° |
| O3 | P1 | O1 | H10 | 131.9° | 60.0° |
| O4 | P1 | O5 | O1 | 113.8° | 120.0° |
| O4 | P1 | O5 | C4 | 45.5° | 55.0° |
| O4 | P1 | O3 | H9 | 0.0° | 180.0° |
| O4 | P1 | O1 | H10 | 0.0° | 59.9° |
| P1 | O5 | C4 | C5 | 174.2° | 180.0° |
| P1 | O5 | C4 | H1 | 54.1° | 60.0° |
| P1 | O5 | C4 | H2 | 65.7° | 60.0° |
| O5 | P1 | O3 | H9 | 122.1° | 60.0° |
| O5 | P1 | O1 | H10 | 110.5° | 180.0° |
| O5 | C4 | C5 | H1 | 120.1° | 120.0° |
| O5 | C4 | C5 | H2 | 120.1° | 120.0° |
| O5 | C4 | C5 | C7 | 40.8° | 60.0° |
| O5 | C4 | C5 | C8 | 81.0° | 180.0° |
| O5 | C4 | C5 | C6 | 156.8° | 60.0° |
| O5 | C4 | H1 | H2 | 119.6° | 120.0° |
| C4 | O5 | P1 | O1 | 68.2° | 175.0° |
| C4 | C5 | C7 | C8 | 123.7° | 120.0° |
| C4 | C5 | C7 | C6 | 116.3° | 120.0° |
| C4 | C5 | C8 | C6 | 120.8° | 120.0° |
| C4 | C5 | C8 | O6 | 54.1° | 65.5° |
| C4 | C5 | C8 | C9 | 178.6° | 54.6° |
| C5 | C4 | H1 | H2 | 119.6° | 120.1° |
| C4 | C5 | C6 | H3 | 180.0° | 66.7° |
| C4 | C5 | C6 | H4 | 60.0° | 173.4° |
| C4 | C5 | C6 | H5 | 60.0° | 53.3° |
| C4 | C5 | C7 | H6 | 180.0° | 64.5° |
| C4 | C5 | C7 | H7 | 60.0° | 175.4° |
| C4 | C5 | C7 | H8 | 60.0° | 55.4° |
| C4 | C5 | C8 | H12 | 61.6° | 174.6° |
| C7 | C5 | C8 | C6 | 118.2° | 120.0° |
| C7 | C5 | C8 | O6 | 175.2° | 54.5° |
| C7 | C5 | C8 | C9 | 60.4° | 174.5° |
| C7 | C5 | C4 | H1 | 160.9° | 180.0° |
| C7 | C5 | C4 | H2 | 79.3° | 60.0° |
| C7 | C5 | C6 | H3 | 63.4° | 53.3° |
| C7 | C5 | C6 | H4 | 176.6° | 66.6° |
| C7 | C5 | C6 | H5 | 56.6° | 173.3° |
| C5 | C7 | H6 | H7 | 120.0° | 120.1° |
| C5 | C7 | H6 | H8 | 120.0° | 119.9° |
| C5 | C7 | H7 | H8 | 120.0° | 120.0° |
| C7 | C5 | C8 | H12 | 59.4° | 65.4° |
| C5 | C8 | O6 | C9 | 131.2° | 120.0° |
| C5 | C8 | O6 | H12 | 114.7° | 120.0° |
| C5 | C8 | C9 | H12 | 119.7° | 120.0° |
| C5 | C8 | C9 | O7 | 105.6° | 110.6° |
| C5 | C8 | C9 | N2 | 76.0° | 69.4° |
| C8 | C5 | C4 | H1 | 39.1° | 60.0° |
| C8 | C5 | C4 | H2 | 158.9° | 60.1° |
| C8 | C5 | C6 | H3 | 56.3° | 173.4° |
| C8 | C5 | C6 | H4 | 63.7° | 53.4° |
| C8 | C5 | C6 | H5 | 176.3° | 66.6° |
| C8 | C5 | C7 | H6 | 56.3° | 55.5° |
| C8 | C5 | C7 | H7 | 176.3° | 64.6° |
| C8 | C5 | C7 | H8 | 63.7° | 175.4° |
| C5 | C8 | O6 | H11 | 180.0° | 60.1° |
| C6 | C5 | C8 | O6 | 66.6° | 174.5° |
| C6 | C5 | C8 | C9 | 57.8° | 65.4° |
| C6 | C5 | C4 | H1 | 83.0° | 60.0° |
| C6 | C5 | C4 | H2 | 36.7° | 180.0° |
| C5 | C6 | H3 | H4 | 120.0° | 119.9° |
| C5 | C6 | H3 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C5 | C7 | H6 | 63.7° | 175.5° |
| C6 | C5 | C7 | H7 | 56.3° | 55.4° |
| C6 | C5 | C7 | H8 | 176.3° | 64.6° |
| C6 | C5 | C8 | H12 | 177.7° | 54.6° |
| O6 | C8 | C9 | H12 | 114.9° | 119.9° |
| O6 | C8 | C9 | O7 | 129.0° | 9.4° |
| O6 | C8 | C9 | N2 | 49.3° | 170.6° |
| C8 | C9 | O7 | N2 | 178.3° | 180.0° |
| C9 | C8 | O6 | H11 | 48.8° | 60.0° |
| C8 | C9 | N2 | H13 | 178.4° | 175.1° |
| C8 | C9 | N2 | H14 | 1.7° | 5.0° |
| O7 | C9 | C8 | H12 | 14.1° | 129.3° |
| O7 | C9 | N2 | H13 | 0.0° | 5.0° |
| O7 | C9 | N2 | H14 | 180.0° | 175.0° |
| N2 | C9 | C8 | H12 | 164.3° | 50.6° |
| C9 | N2 | H13 | H14 | 180.0° | 179.9° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
| H6 | C7 | H7 | H8 | 120.0° | 120.0° |
| H9 | O3 | P1 | O1 | 126.6° | 60.0° |
| H11 | O6 | C8 | H12 | 65.3° | 180.0° |
