I3V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C07 | doub | 1.22Å | 1.19Å | |
| N09 | C07 | sing | 1.35Å | 1.48Å | |
| N09 | C02 | sing | 1.37Å | 1.47Å | |
| C07 | N06 | sing | 1.34Å | 1.48Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | doub | 1.35Å | 1.50Å | |
| N06 | C04 | sing | 1.35Å | 1.45Å | |
| C03 | C04 | sing | 1.42Å | 1.49Å | |
| C03 | N10 | sing | 1.41Å | 1.45Å | |
| C04 | O05 | doub | 1.22Å | 1.19Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N06 | H4 | sing | 0.97Å | 1.00Å | |
| N09 | H5 | sing | 0.97Å | 1.00Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C07 | N09 | 121.4° | 119.5° |
| O08 | C07 | N06 | 119.2° | 119.5° |
| C07 | N09 | C02 | 120.5° | 120.6° |
| N09 | C07 | N06 | 119.4° | 121.0° |
| C07 | N09 | H5 | 119.7° | 119.7° |
| N09 | C02 | C01 | 119.8° | 120.3° |
| N09 | C02 | C03 | 119.5° | 119.5° |
| C02 | N09 | H5 | 119.8° | 119.6° |
| C07 | N06 | C04 | 121.3° | 120.4° |
| C07 | N06 | H4 | 119.3° | 119.9° |
| C01 | C02 | C03 | 120.7° | 120.2° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | C03 | C04 | 119.8° | 119.0° |
| C02 | C03 | N10 | 120.9° | 120.5° |
| N06 | C04 | C03 | 119.5° | 119.3° |
| N06 | C04 | O05 | 119.5° | 120.3° |
| C04 | N06 | H4 | 119.4° | 119.7° |
| C04 | C03 | N10 | 119.3° | 120.5° |
| C03 | C04 | O05 | 120.9° | 120.3° |
| C03 | N10 | H6 | 109.5° | 120.0° |
| C03 | N10 | H7 | 109.4° | 120.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H6 | N10 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | N09 | N06 | 179.5° | 179.7° |
| O08 | C07 | N09 | C02 | 179.4° | 179.8° |
| O08 | C07 | N06 | C04 | 178.8° | 180.0° |
| O08 | C07 | N06 | H4 | 1.2° | 0.3° |
| O08 | C07 | N09 | H5 | 0.5° | 0.3° |
| C07 | N09 | C02 | H5 | 180.0° | 179.4° |
| C07 | N09 | C02 | C01 | 180.0° | 179.8° |
| C07 | N09 | C02 | C03 | 0.1° | 0.5° |
| N09 | C07 | N06 | C04 | 0.7° | 0.3° |
| N09 | C07 | N06 | H4 | 179.3° | 180.0° |
| C02 | N09 | C07 | N06 | 0.1° | 0.5° |
| N09 | C02 | C01 | C03 | 180.0° | 179.7° |
| N09 | C02 | C03 | C04 | 0.7° | 0.3° |
| N09 | C02 | C03 | N10 | 179.5° | 179.8° |
| N09 | C02 | C01 | H1 | 180.0° | 90.3° |
| N09 | C02 | C01 | H2 | 60.0° | 29.7° |
| N09 | C02 | C01 | H3 | 60.0° | 149.7° |
| C07 | N06 | C04 | H4 | 180.0° | 179.7° |
| C07 | N06 | C04 | C03 | 1.3° | 0.0° |
| C07 | N06 | C04 | O05 | 179.1° | 180.0° |
| N06 | C07 | N09 | H5 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 179.3° | 180.0° |
| C01 | C02 | C03 | N10 | 0.5° | 0.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | N09 | H5 | 0.0° | 0.3° |
| C02 | C03 | C04 | N06 | 1.3° | 0.0° |
| C02 | C03 | C04 | N10 | 179.8° | 180.0° |
| C02 | C03 | C04 | O05 | 179.1° | 180.0° |
| C03 | C02 | C01 | H1 | 0.0° | 90.0° |
| C03 | C02 | C01 | H2 | 120.0° | 150.0° |
| C03 | C02 | C01 | H3 | 120.0° | 30.0° |
| C03 | C02 | N09 | H5 | 179.9° | 180.0° |
| C02 | C03 | N10 | H6 | 180.0° | 0.0° |
| C02 | C03 | N10 | H7 | 60.0° | 180.0° |
| N06 | C04 | C03 | O05 | 179.6° | 179.9° |
| N06 | C04 | C03 | N10 | 178.9° | 180.0° |
| C03 | C04 | N06 | H4 | 178.7° | 179.7° |
| C04 | C03 | N10 | H6 | 0.2° | 179.9° |
| C04 | C03 | N10 | H7 | 119.8° | 0.0° |
| N10 | C03 | C04 | O05 | 0.7° | 0.1° |
| C03 | N10 | H6 | H7 | 120.0° | 179.9° |
| O05 | C04 | N06 | H4 | 0.9° | 0.3° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
