A1D9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.47Å | 0.00Å | |
| N1 | C4 | sing | 1.38Å | 0.00Å | |
| C3 | C2 | sing | 1.53Å | 0.00Å | |
| C4 | N2 | doub | 1.30Å | 0.00Å | |
| C4 | N3 | sing | 1.37Å | 0.00Å | |
| C2 | C1 | sing | 1.51Å | 0.00Å | |
| C1 | O2 | doub | 1.21Å | 0.00Å | |
| C1 | O1 | sing | 1.34Å | 0.00Å | |
| N1 | H1 | sing | 0.97Å | 0.00Å | |
| O1 | H2 | sing | 0.97Å | 0.00Å | |
| C2 | H3 | sing | 1.09Å | 0.00Å | |
| C2 | H4 | sing | 1.09Å | 0.00Å | |
| N2 | H5 | sing | 0.97Å | 0.00Å | |
| C3 | H6 | sing | 1.09Å | 0.00Å | |
| C3 | H7 | sing | 1.09Å | 0.00Å | |
| N3 | H8 | sing | 0.97Å | 0.00Å | |
| N3 | H9 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C4 | 90.0° | 120.0° |
| N1 | C3 | C2 | 90.0° | 109.5° |
| C3 | N1 | H1 | 90.0° | 120.0° |
| N1 | C3 | H6 | 90.0° | 109.5° |
| N1 | C3 | H7 | 90.0° | 109.5° |
| N1 | C4 | N2 | 90.0° | 120.0° |
| N1 | C4 | N3 | 90.0° | 119.9° |
| C4 | N1 | H1 | 90.0° | 120.0° |
| C3 | C2 | C1 | 90.0° | 109.5° |
| C3 | C2 | H3 | 90.0° | 109.5° |
| C3 | C2 | H4 | 90.0° | 109.5° |
| C2 | C3 | H6 | 90.0° | 109.5° |
| C2 | C3 | H7 | 90.0° | 109.5° |
| N2 | C4 | N3 | 90.0° | 120.1° |
| C4 | N2 | H5 | 90.0° | 120.0° |
| C4 | N3 | H8 | 90.0° | 120.0° |
| C4 | N3 | H9 | 90.0° | 119.9° |
| C2 | C1 | O2 | 90.0° | 119.9° |
| C2 | C1 | O1 | 90.0° | 120.0° |
| C1 | C2 | H3 | 90.0° | 109.5° |
| C1 | C2 | H4 | 90.0° | 109.4° |
| O2 | C1 | O1 | 90.0° | 120.0° |
| C1 | O1 | H2 | 90.0° | 117.0° |
| H3 | C2 | H4 | 90.0° | 109.5° |
| H6 | C3 | H7 | 90.0° | 109.5° |
| H8 | N3 | H9 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | C4 | H1 | 90.0° | 180.0° |
| N1 | C3 | C2 | H6 | 90.0° | 120.0° |
| N1 | C3 | C2 | H7 | 90.0° | 120.0° |
| C3 | N1 | C4 | N2 | 90.0° | 0.0° |
| C3 | N1 | C4 | N3 | 90.0° | 180.0° |
| N1 | C3 | C2 | C1 | 90.0° | 180.0° |
| N1 | C3 | C2 | H3 | 90.0° | 60.0° |
| N1 | C3 | C2 | H4 | 90.0° | 60.0° |
| N1 | C3 | H6 | H7 | 90.0° | 120.0° |
| C4 | N1 | C3 | C2 | 90.0° | 180.0° |
| N1 | C4 | N2 | N3 | 90.0° | 180.0° |
| N1 | C4 | N2 | H5 | 90.0° | 180.0° |
| C4 | N1 | C3 | H6 | 90.0° | 60.0° |
| C4 | N1 | C3 | H7 | 90.0° | 60.0° |
| N1 | C4 | N3 | H8 | 90.0° | 0.0° |
| N1 | C4 | N3 | H9 | 90.0° | 180.0° |
| C3 | C2 | C1 | H3 | 90.0° | 120.0° |
| C3 | C2 | C1 | H4 | 90.0° | 120.0° |
| C3 | C2 | C1 | O2 | 90.0° | 0.0° |
| C3 | C2 | C1 | O1 | 90.0° | 179.7° |
| C2 | C3 | N1 | H1 | 90.0° | 0.0° |
| C3 | C2 | H3 | H4 | 90.0° | 120.0° |
| C2 | C3 | H6 | H7 | 90.0° | 120.0° |
| N2 | C4 | N1 | H1 | 90.0° | 179.9° |
| N2 | C4 | N3 | H8 | 90.0° | 179.9° |
| N2 | C4 | N3 | H9 | 90.0° | 0.0° |
| N3 | C4 | N1 | H1 | 90.0° | 0.0° |
| N3 | C4 | N2 | H5 | 90.0° | 0.0° |
| C4 | N3 | H8 | H9 | 90.0° | 179.9° |
| C2 | C1 | O2 | O1 | 90.0° | 179.7° |
| C2 | C1 | O1 | H2 | 90.0° | 179.7° |
| C1 | C2 | H3 | H4 | 90.0° | 119.9° |
| C1 | C2 | C3 | H6 | 90.0° | 60.0° |
| C1 | C2 | C3 | H7 | 90.0° | 60.0° |
| O2 | C1 | O1 | H2 | 90.0° | 0.0° |
| O2 | C1 | C2 | H3 | 90.0° | 120.0° |
| O2 | C1 | C2 | H4 | 90.0° | 120.0° |
| O1 | C1 | C2 | H3 | 90.0° | 60.3° |
| O1 | C1 | C2 | H4 | 90.0° | 59.7° |
| H1 | N1 | C3 | H6 | 90.0° | 120.0° |
| H1 | N1 | C3 | H7 | 90.0° | 119.9° |
| H3 | C2 | C3 | H6 | 90.0° | 60.0° |
| H3 | C2 | C3 | H7 | 90.0° | 180.0° |
| H4 | C2 | C3 | H6 | 90.0° | 179.9° |
| H4 | C2 | C3 | H7 | 90.0° | 60.0° |






