GHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | doub | 1.30Å | 1.33Å | |
| N1 | C3 | sing | 1.38Å | 1.33Å | |
| C3 | N4 | sing | 1.37Å | 1.33Å | |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| O12 | C10 | sing | 1.34Å | 1.43Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C10 | O11 | doub | 1.21Å | 1.23Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C3 | N1 | 119.6° | 120.0° |
| N2 | C3 | N4 | 119.7° | 120.1° |
| C3 | N2 | H13 | 112.0° | 120.0° |
| N1 | C3 | N4 | 120.8° | 119.9° |
| C3 | N1 | H14 | 120.0° | 120.1° |
| C3 | N1 | H15 | 120.0° | 119.9° |
| C3 | N4 | C5 | 123.1° | 120.0° |
| C3 | N4 | H12 | 118.4° | 120.1° |
| N4 | C5 | C6 | 110.9° | 109.5° |
| N4 | C5 | H10 | 109.1° | 109.5° |
| N4 | C5 | H11 | 109.1° | 109.4° |
| C5 | N4 | H12 | 118.5° | 120.0° |
| C5 | C6 | C7 | 109.2° | 109.5° |
| C5 | C6 | H8 | 109.6° | 109.5° |
| C5 | C6 | H9 | 109.6° | 109.5° |
| C6 | C5 | H10 | 109.1° | 109.5° |
| C6 | C5 | H11 | 109.1° | 109.5° |
| C6 | C7 | C8 | 109.1° | 109.5° |
| C6 | C7 | H6 | 109.6° | 109.5° |
| C6 | C7 | H7 | 109.6° | 109.5° |
| C7 | C6 | H8 | 109.5° | 109.4° |
| C7 | C6 | H9 | 109.5° | 109.5° |
| C7 | C8 | C9 | 107.9° | 109.5° |
| C7 | C8 | H4 | 109.8° | 109.4° |
| C7 | C8 | H5 | 109.9° | 109.4° |
| C8 | C7 | H6 | 109.6° | 109.4° |
| C8 | C7 | H7 | 109.6° | 109.5° |
| C8 | C9 | C10 | 109.1° | 109.4° |
| C8 | C9 | H2 | 109.6° | 109.4° |
| C8 | C9 | H3 | 109.6° | 109.5° |
| C9 | C8 | H4 | 109.9° | 109.5° |
| C9 | C8 | H5 | 109.9° | 109.5° |
| O12 | C10 | C9 | 116.5° | 120.0° |
| O12 | C10 | O11 | 118.9° | 120.0° |
| C10 | O12 | H1 | 109.5° | 116.9° |
| C9 | C10 | O11 | 124.6° | 120.0° |
| C10 | C9 | H2 | 109.6° | 109.5° |
| C10 | C9 | H3 | 109.6° | 109.5° |
| H2 | C9 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.6° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H10 | C5 | H11 | 109.5° | 109.4° |
| H14 | N1 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | N1 | N4 | 179.4° | 180.0° |
| N2 | C3 | N4 | C5 | 1.9° | 0.0° |
| N2 | C3 | N4 | H12 | 178.1° | 179.9° |
| N2 | C3 | N1 | H14 | 179.4° | 179.9° |
| N2 | C3 | N1 | H15 | 0.6° | 0.0° |
| N1 | C3 | N4 | C5 | 178.7° | 180.0° |
| N1 | C3 | N4 | H12 | 1.3° | 0.0° |
| N1 | C3 | N2 | H13 | 179.4° | 180.0° |
| C3 | N1 | H14 | H15 | 180.0° | 180.0° |
| C3 | N4 | C5 | H12 | 180.0° | 179.9° |
| C3 | N4 | C5 | C6 | 144.6° | 180.0° |
| C3 | N4 | C5 | H10 | 24.4° | 59.9° |
| C3 | N4 | C5 | H11 | 95.2° | 60.0° |
| N4 | C3 | N2 | H13 | 0.0° | 0.1° |
| N4 | C3 | N1 | H14 | 0.0° | 0.0° |
| N4 | C3 | N1 | H15 | 180.0° | 180.0° |
| N4 | C5 | C6 | H10 | 120.2° | 120.1° |
| N4 | C5 | C6 | H11 | 120.2° | 120.0° |
| N4 | C5 | C6 | C7 | 60.3° | 180.0° |
| N4 | C5 | C6 | H8 | 59.6° | 60.0° |
| N4 | C5 | C6 | H9 | 179.7° | 60.0° |
| N4 | C5 | H10 | H11 | 119.4° | 120.0° |
| C5 | C6 | C7 | H8 | 120.0° | 120.0° |
| C5 | C6 | C7 | H9 | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 166.7° | 180.0° |
| C5 | C6 | C7 | H6 | 73.3° | 60.0° |
| C5 | C6 | C7 | H7 | 46.8° | 60.0° |
| C5 | C6 | H8 | H9 | 120.1° | 120.0° |
| C6 | C5 | H10 | H11 | 119.3° | 120.0° |
| C6 | C5 | N4 | H12 | 35.4° | 0.1° |
| C6 | C7 | C8 | H6 | 119.9° | 120.0° |
| C6 | C7 | C8 | H7 | 119.9° | 120.0° |
| C6 | C7 | C8 | C9 | 100.0° | 180.0° |
| C6 | C7 | C8 | H4 | 140.2° | 60.0° |
| C6 | C7 | C8 | H5 | 19.7° | 60.0° |
| C6 | C7 | H6 | H7 | 120.2° | 120.0° |
| C7 | C6 | H8 | H9 | 120.1° | 120.0° |
| C7 | C6 | C5 | H10 | 179.4° | 60.0° |
| C7 | C6 | C5 | H11 | 59.9° | 60.0° |
| C7 | C8 | C9 | H4 | 119.7° | 120.0° |
| C7 | C8 | C9 | H5 | 119.8° | 120.0° |
| C7 | C8 | C9 | C10 | 98.0° | 180.0° |
| C7 | C8 | C9 | H2 | 21.9° | 60.0° |
| C7 | C8 | C9 | H3 | 142.0° | 60.0° |
| C7 | C8 | H4 | H5 | 120.7° | 120.0° |
| C8 | C7 | H6 | H7 | 120.2° | 120.0° |
| C8 | C7 | C6 | H8 | 46.8° | 60.0° |
| C8 | C7 | C6 | H9 | 73.3° | 60.0° |
| C8 | C9 | C10 | O12 | 132.9° | 179.7° |
| C8 | C9 | C10 | H2 | 119.9° | 119.9° |
| C8 | C9 | C10 | H3 | 119.9° | 120.0° |
| C8 | C9 | C10 | O11 | 47.3° | 0.1° |
| C8 | C9 | H2 | H3 | 120.2° | 120.0° |
| C9 | C8 | H4 | H5 | 120.7° | 120.0° |
| C9 | C8 | C7 | H6 | 19.9° | 60.0° |
| C9 | C8 | C7 | H7 | 140.0° | 60.0° |
| O12 | C10 | C9 | O11 | 179.9° | 179.8° |
| O12 | C10 | C9 | H2 | 12.9° | 59.8° |
| O12 | C10 | C9 | H3 | 107.2° | 60.3° |
| C10 | C9 | H2 | H3 | 120.2° | 120.1° |
| C10 | C9 | C8 | H4 | 142.2° | 60.1° |
| C10 | C9 | C8 | H5 | 21.7° | 60.0° |
| C9 | C10 | O12 | H1 | 179.9° | 180.0° |
| O11 | C10 | C9 | H2 | 167.2° | 120.0° |
| O11 | C10 | C9 | H3 | 72.7° | 119.9° |
| O11 | C10 | O12 | H1 | 0.0° | 0.2° |
| H2 | C9 | C8 | H4 | 97.8° | 180.0° |
| H2 | C9 | C8 | H5 | 141.7° | 59.9° |
| H3 | C9 | C8 | H4 | 22.3° | 59.9° |
| H3 | C9 | C8 | H5 | 98.2° | 180.0° |
| H4 | C8 | C7 | H6 | 99.9° | 180.0° |
| H4 | C8 | C7 | H7 | 20.3° | 60.0° |
| H5 | C8 | C7 | H6 | 139.6° | 59.9° |
| H5 | C8 | C7 | H7 | 100.2° | 179.9° |
| H6 | C7 | C6 | H8 | 166.7° | 179.9° |
| H6 | C7 | C6 | H9 | 46.7° | 60.0° |
| H7 | C7 | C6 | H8 | 73.2° | 60.1° |
| H7 | C7 | C6 | H9 | 166.8° | 180.0° |
| H8 | C6 | C5 | H10 | 60.6° | 180.0° |
| H8 | C6 | C5 | H11 | 179.8° | 60.0° |
| H9 | C6 | C5 | H10 | 59.5° | 60.1° |
| H9 | C6 | C5 | H11 | 60.1° | 180.0° |
| H10 | C5 | N4 | H12 | 155.6° | 120.0° |
| H11 | C5 | N4 | H12 | 84.8° | 120.0° |
