76I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| N5 | O7 | sing | 1.46Å | 1.53Å | |
| N5 | C3 | sing | 1.47Å | 1.49Å | |
| N5 | C8 | sing | 1.47Å | 1.47Å | |
| C3 | C1 | sing | 1.51Å | 1.55Å | |
| C3 | O6 | sing | 1.43Å | 1.42Å | |
| O3 | C1 | doub | 1.21Å | 1.24Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| O6 | H7 | sing | 0.97Å | 0.95Å | |
| O7 | H8 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | N5 | 109.8° | 109.5° |
| C9 | C8 | C10 | 108.6° | 109.4° |
| C9 | C8 | H1 | 108.2° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.4° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| O7 | N5 | C3 | 112.1° | 111.0° |
| O7 | N5 | C8 | 111.3° | 111.0° |
| N5 | O7 | H8 | 109.5° | 114.0° |
| C3 | N5 | C8 | 116.1° | 111.0° |
| N5 | C3 | C1 | 115.8° | 109.5° |
| N5 | C3 | O6 | 111.7° | 109.5° |
| N5 | C3 | H6 | 106.1° | 109.5° |
| N5 | C8 | C10 | 113.0° | 109.5° |
| N5 | C8 | H1 | 108.9° | 109.5° |
| C1 | C3 | O6 | 110.2° | 109.4° |
| C3 | C1 | O3 | 118.4° | 120.0° |
| C3 | C1 | O2 | 116.5° | 120.0° |
| C1 | C3 | H6 | 105.5° | 109.4° |
| O6 | C3 | H6 | 106.9° | 109.5° |
| C3 | O6 | H7 | 109.5° | 114.1° |
| O3 | C1 | O2 | 125.0° | 120.0° |
| C10 | C8 | H1 | 108.2° | 109.5° |
| C8 | C10 | H2 | 109.5° | 109.5° |
| C8 | C10 | H3 | 109.5° | 109.5° |
| C8 | C10 | H4 | 109.5° | 109.5° |
| C1 | O2 | H5 | 109.5° | 117.0° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H4 | 109.4° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | N5 | O7 | 110.3° | 54.5° |
| C9 | C8 | N5 | C3 | 119.8° | 69.5° |
| C9 | C8 | N5 | C10 | 121.4° | 120.0° |
| C9 | C8 | N5 | H1 | 118.3° | 120.0° |
| C9 | C8 | C10 | H1 | 117.2° | 120.0° |
| C9 | C8 | C10 | H2 | 180.0° | 174.3° |
| C9 | C8 | C10 | H3 | 60.0° | 65.6° |
| C9 | C8 | C10 | H4 | 60.0° | 54.3° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H11 | 120.0° | 120.0° |
| O7 | N5 | C3 | C8 | 129.4° | 124.0° |
| O7 | N5 | C3 | C1 | 145.0° | 61.3° |
| O7 | N5 | C3 | O6 | 17.8° | 178.7° |
| O7 | N5 | C8 | C10 | 11.1° | 65.5° |
| O7 | N5 | C8 | H1 | 131.4° | 174.5° |
| O7 | N5 | C3 | H6 | 98.3° | 58.7° |
| N5 | C3 | C1 | O6 | 128.0° | 120.0° |
| N5 | C3 | C1 | H6 | 117.0° | 120.0° |
| N5 | C3 | O6 | H6 | 115.6° | 120.0° |
| N5 | C3 | C1 | O3 | 36.4° | 110.0° |
| C3 | N5 | C8 | C10 | 118.7° | 170.6° |
| N5 | C3 | C1 | O2 | 147.9° | 70.0° |
| C3 | N5 | C8 | H1 | 1.5° | 50.6° |
| N5 | C3 | O6 | H7 | 180.0° | 60.0° |
| C3 | N5 | O7 | H8 | 180.0° | 180.0° |
| C8 | N5 | C3 | C1 | 15.6° | 174.7° |
| C8 | N5 | C3 | O6 | 111.7° | 54.7° |
| N5 | C8 | C10 | H1 | 120.7° | 120.0° |
| N5 | C8 | C10 | H2 | 57.9° | 54.4° |
| N5 | C8 | C10 | H3 | 62.1° | 174.4° |
| N5 | C8 | C10 | H4 | 177.9° | 65.6° |
| C8 | N5 | C3 | H6 | 132.3° | 65.3° |
| C8 | N5 | O7 | H8 | 48.1° | 56.0° |
| N5 | C8 | C9 | H9 | 180.0° | 180.0° |
| N5 | C8 | C9 | H10 | 60.0° | 60.1° |
| N5 | C8 | C9 | H11 | 60.0° | 60.0° |
| C1 | C3 | O6 | H6 | 114.2° | 120.0° |
| C3 | C1 | O3 | O2 | 175.3° | 179.9° |
| C3 | C1 | O2 | H5 | 175.3° | 180.0° |
| C1 | C3 | O6 | H7 | 49.8° | 60.0° |
| O6 | C3 | C1 | O3 | 164.4° | 130.0° |
| O6 | C3 | C1 | O2 | 19.9° | 50.0° |
| O3 | C1 | O2 | H5 | 0.0° | 0.1° |
| O3 | C1 | C3 | H6 | 80.5° | 10.0° |
| C8 | C10 | H2 | H3 | 120.0° | 120.0° |
| C8 | C10 | H2 | H4 | 120.0° | 120.0° |
| C8 | C10 | H3 | H4 | 120.0° | 120.0° |
| C10 | C8 | C9 | H9 | 55.9° | 60.0° |
| C10 | C8 | C9 | H10 | 64.1° | 180.0° |
| C10 | C8 | C9 | H11 | 176.0° | 60.0° |
| O2 | C1 | C3 | H6 | 95.1° | 170.0° |
| H1 | C8 | C10 | H2 | 62.8° | 65.7° |
| H1 | C8 | C10 | H3 | 177.2° | 54.4° |
| H1 | C8 | C10 | H4 | 57.2° | 174.3° |
| H1 | C8 | C9 | H9 | 61.3° | 60.0° |
| H1 | C8 | C9 | H10 | 178.7° | 60.0° |
| H1 | C8 | C9 | H11 | 58.8° | NaN° |
| H2 | C10 | H3 | H4 | 120.0° | 120.0° |
| H6 | C3 | O6 | H7 | 64.4° | 180.0° |
| H9 | C9 | H10 | H11 | 120.0° | 120.0° |
