9AK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C8 | sing | 1.43Å | 1.44Å | |
| C5 | C3 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C3 | N4 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 1.01Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 1.01Å | 1.00Å | |
| N4 | H14 | sing | 1.01Å | 1.00Å | |
| O9 | H16 | sing | 0.97Å | 0.95Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C8 | C7 | 111.5° | 109.5° |
| C8 | O9 | H16 | 109.5° | 114.0° |
| O9 | C8 | H17 | 108.9° | 109.4° |
| O9 | C8 | H18 | 108.9° | 109.5° |
| C5 | C3 | N4 | 109.5° | 109.5° |
| C5 | C3 | C2 | 107.5° | 109.5° |
| C5 | C3 | C6 | 110.1° | 109.5° |
| C3 | C5 | H5 | 109.5° | 109.5° |
| C3 | C5 | H6 | 109.5° | 109.4° |
| C3 | C5 | H7 | 109.4° | 109.5° |
| C8 | C7 | N1 | 110.5° | 109.4° |
| C8 | C7 | H11 | 109.2° | 109.5° |
| C8 | C7 | H12 | 109.2° | 109.5° |
| C7 | C8 | H17 | 109.0° | 109.4° |
| C7 | C8 | H18 | 109.0° | 109.5° |
| C7 | N1 | C2 | 110.7° | 110.9° |
| C7 | N1 | H3 | 109.2° | 111.0° |
| N1 | C7 | H11 | 109.2° | 109.5° |
| N1 | C7 | H12 | 109.2° | 109.5° |
| N1 | C2 | C3 | 109.7° | 109.5° |
| N1 | C2 | H1 | 109.4° | 109.5° |
| N1 | C2 | H2 | 109.4° | 109.5° |
| C2 | N1 | H3 | 109.2° | 111.0° |
| N4 | C3 | C2 | 110.7° | 109.5° |
| N4 | C3 | C6 | 109.5° | 109.4° |
| C3 | N4 | H13 | 109.5° | 111.0° |
| C3 | N4 | H14 | 109.5° | 111.0° |
| C2 | C3 | C6 | 109.5° | 109.5° |
| C3 | C2 | H1 | 109.4° | 109.5° |
| C3 | C2 | H2 | 109.4° | 109.4° |
| C3 | C6 | H8 | 109.5° | 109.5° |
| C3 | C6 | H9 | 109.5° | 109.4° |
| C3 | C6 | H10 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.4° | 109.5° |
| H5 | C5 | H7 | 109.5° | 109.4° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H8 | C6 | H10 | 109.4° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H13 | N4 | H14 | 109.5° | 111.0° |
| H17 | C8 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C8 | C7 | H17 | 120.3° | 119.9° |
| O9 | C8 | C7 | H18 | 120.3° | 120.1° |
| O9 | C8 | C7 | N1 | 60.0° | 65.1° |
| O9 | C8 | C7 | H11 | 179.9° | 54.9° |
| O9 | C8 | C7 | H12 | 60.2° | 175.0° |
| O9 | C8 | H17 | H18 | 119.0° | 120.0° |
| C5 | C3 | C2 | N1 | 41.9° | 180.0° |
| C5 | C3 | N4 | C2 | 118.3° | 120.0° |
| C5 | C3 | N4 | C6 | 120.8° | 120.0° |
| C5 | C3 | C2 | C6 | 119.7° | 120.1° |
| C5 | C3 | C2 | H1 | 161.9° | 60.0° |
| C5 | C3 | C2 | H2 | 78.2° | 60.0° |
| C3 | C5 | H5 | H6 | 120.0° | 120.0° |
| C3 | C5 | H5 | H7 | 120.0° | 120.0° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C5 | C3 | C6 | H8 | 180.0° | 59.9° |
| C5 | C3 | C6 | H9 | 60.0° | 60.0° |
| C5 | C3 | C6 | H10 | 60.0° | 180.0° |
| C5 | C3 | N4 | H13 | 180.0° | 64.0° |
| C5 | C3 | N4 | H14 | 60.0° | 60.0° |
| C8 | C7 | N1 | H11 | 120.1° | 120.0° |
| C8 | C7 | N1 | H12 | 120.1° | 119.9° |
| C8 | C7 | N1 | C2 | 179.0° | 180.0° |
| C8 | C7 | N1 | H3 | 60.8° | 56.2° |
| C8 | C7 | H11 | H12 | 119.5° | 120.0° |
| C7 | C8 | O9 | H16 | 180.0° | 180.0° |
| C7 | C8 | H17 | H18 | 119.1° | 120.0° |
| C7 | N1 | C2 | H3 | 120.2° | 123.9° |
| C7 | N1 | C2 | C3 | 178.2° | 180.0° |
| C7 | N1 | C2 | H1 | 61.7° | 60.0° |
| C7 | N1 | C2 | H2 | 58.2° | 60.1° |
| N1 | C7 | H11 | H12 | 119.5° | 120.0° |
| N1 | C7 | C8 | H17 | 60.3° | 175.0° |
| N1 | C7 | C8 | H18 | 179.7° | 55.0° |
| N1 | C2 | C3 | N4 | 161.3° | 60.0° |
| N1 | C2 | C3 | H1 | 120.1° | 120.0° |
| N1 | C2 | C3 | H2 | 120.0° | 120.0° |
| N1 | C2 | C3 | C6 | 77.8° | 60.0° |
| N1 | C2 | H1 | H2 | 119.9° | 120.0° |
| C2 | N1 | C7 | H11 | 58.9° | 60.0° |
| C2 | N1 | C7 | H12 | 60.8° | 60.0° |
| N4 | C3 | C2 | C6 | 120.9° | 120.0° |
| N4 | C3 | C2 | H1 | 78.6° | 180.0° |
| N4 | C3 | C2 | H2 | 41.3° | 60.0° |
| N4 | C3 | C5 | H5 | 180.0° | 60.0° |
| N4 | C3 | C5 | H6 | 60.0° | 180.0° |
| N4 | C3 | C5 | H7 | 60.0° | 60.0° |
| N4 | C3 | C6 | H8 | 59.6° | 60.0° |
| N4 | C3 | C6 | H9 | 60.4° | 180.0° |
| N4 | C3 | C6 | H10 | 179.6° | 60.1° |
| C3 | N4 | H13 | H14 | 120.0° | 124.0° |
| C3 | C2 | H1 | H2 | 119.9° | 120.0° |
| C3 | C2 | N1 | H3 | 58.1° | 56.1° |
| C2 | C3 | C5 | H5 | 59.8° | 60.0° |
| C2 | C3 | C5 | H6 | 179.7° | 60.0° |
| C2 | C3 | C5 | H7 | 60.2° | 180.0° |
| C2 | C3 | C6 | H8 | 62.0° | 180.0° |
| C2 | C3 | C6 | H9 | 178.0° | 60.0° |
| C2 | C3 | C6 | H10 | 58.0° | 59.9° |
| C2 | C3 | N4 | H13 | 61.7° | 56.0° |
| C2 | C3 | N4 | H14 | 58.3° | 180.0° |
| C6 | C3 | C2 | H1 | 42.3° | 60.0° |
| C6 | C3 | C2 | H2 | 162.2° | 180.0° |
| C6 | C3 | C5 | H5 | 59.5° | 180.0° |
| C6 | C3 | C5 | H6 | 60.4° | 60.0° |
| C6 | C3 | C5 | H7 | 179.5° | 59.9° |
| C3 | C6 | H8 | H9 | 120.0° | 120.0° |
| C3 | C6 | H8 | H10 | 120.0° | 120.1° |
| C3 | C6 | H9 | H10 | 120.0° | 120.0° |
| C6 | C3 | N4 | H13 | 59.1° | 176.0° |
| C6 | C3 | N4 | H14 | 179.2° | 60.0° |
| H1 | C2 | N1 | H3 | 178.1° | 63.9° |
| H2 | C2 | N1 | H3 | 62.0° | 176.1° |
| H3 | N1 | C7 | H11 | 179.1° | 63.9° |
| H3 | N1 | C7 | H12 | 59.4° | 176.1° |
| H5 | C5 | H6 | H7 | 120.0° | 120.0° |
| H8 | C6 | H9 | H10 | 120.0° | 120.0° |
| H11 | C7 | C8 | H17 | 59.8° | 64.9° |
| H11 | C7 | C8 | H18 | 59.6° | 175.1° |
| H12 | C7 | C8 | H17 | 179.5° | 55.1° |
| H12 | C7 | C8 | H18 | 60.1° | 64.9° |
| H16 | O9 | C8 | H17 | 59.7° | 60.1° |
| H16 | O9 | C8 | H18 | 59.7° | 59.9° |
