HSD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.37Å | |
| C1 | C2 | sing | 1.50Å | 1.46Å | |
| C2 | C3 | doub | 1.29Å | 1.36Å | |
| C3 | C4 | sing | 1.51Å | 1.47Å | |
| C4 | O1 | sing | 1.43Å | 1.42Å | |
| C3 | C5 | sing | 1.50Å | 1.48Å | |
| C5 | O2 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C6 | O3 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C1 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | O4 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 91.8° | 109.4° |
| N1 | C1 | C7 | 82.7° | 109.4° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | H3 | 122.3° | 109.4° |
| C1 | C2 | C3 | 124.8° | 124.1° |
| C2 | C1 | C7 | 113.3° | 110.2° |
| C2 | C1 | H3 | 120.2° | 109.3° |
| C1 | C2 | H4 | 117.6° | 118.0° |
| C2 | C3 | C4 | 119.8° | 118.0° |
| C2 | C3 | C5 | 121.6° | 124.1° |
| C3 | C2 | H4 | 117.6° | 117.9° |
| C3 | C4 | O1 | 110.6° | 109.5° |
| C4 | C3 | C5 | 118.6° | 118.0° |
| C3 | C4 | H5 | 109.2° | 109.5° |
| C3 | C4 | H6 | 109.2° | 109.5° |
| O1 | C4 | H5 | 109.2° | 109.4° |
| O1 | C4 | H6 | 109.2° | 109.5° |
| C4 | O1 | H7 | 109.5° | 114.0° |
| C3 | C5 | O2 | 110.7° | 109.3° |
| C3 | C5 | C6 | 114.7° | 110.2° |
| C3 | C5 | H8 | 108.1° | 109.4° |
| O2 | C5 | C6 | 107.3° | 109.4° |
| O2 | C5 | H8 | 108.8° | 109.3° |
| C5 | O2 | H9 | 109.5° | 114.0° |
| C5 | C6 | O3 | 112.7° | 109.6° |
| C5 | C6 | C7 | 109.9° | 108.4° |
| C6 | C5 | H8 | 107.1° | 109.2° |
| C5 | C6 | H10 | 107.9° | 109.7° |
| O3 | C6 | C7 | 108.5° | 109.7° |
| O3 | C6 | H10 | 109.7° | 109.6° |
| C6 | O3 | H11 | 109.5° | 114.0° |
| C6 | C7 | C1 | 109.5° | 108.5° |
| C6 | C7 | O4 | 109.5° | 109.7° |
| C7 | C6 | H10 | 108.1° | 109.8° |
| C6 | C7 | H12 | 107.8° | 109.6° |
| C1 | C7 | O4 | 112.6° | 109.7° |
| C7 | C1 | H3 | 118.2° | 109.2° |
| C1 | C7 | H12 | 107.8° | 109.7° |
| O4 | C7 | H12 | 109.4° | 109.8° |
| C7 | O4 | H13 | 109.5° | 114.0° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H5 | C4 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C7 | 82.8° | 120.3° |
| N1 | C1 | C2 | H3 | 129.5° | 119.7° |
| N1 | C1 | C2 | C3 | 99.4° | 137.3° |
| N1 | C1 | C7 | C6 | 134.7° | 169.6° |
| N1 | C1 | C7 | H3 | 122.8° | 119.7° |
| N1 | C1 | C7 | O4 | 103.2° | 70.6° |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | H4 | 80.6° | 42.6° |
| N1 | C1 | C7 | H12 | 17.6° | 50.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 177.2° | 179.6° |
| C1 | C2 | C3 | C5 | 0.9° | 0.4° |
| C2 | C1 | C7 | C6 | 45.9° | 49.4° |
| C2 | C1 | C7 | H3 | 148.3° | 120.1° |
| C2 | C1 | C7 | O4 | 168.0° | 169.1° |
| C2 | C1 | N1 | H1 | 180.0° | 60.0° |
| C2 | C1 | N1 | H2 | 60.0° | 64.0° |
| C2 | C1 | C7 | H12 | 71.2° | 70.3° |
| C2 | C3 | C4 | C5 | 178.3° | 180.0° |
| C2 | C3 | C4 | O1 | 110.6° | 0.0° |
| C2 | C3 | C5 | O2 | 134.0° | 137.3° |
| C2 | C3 | C5 | C6 | 12.4° | 17.1° |
| C3 | C2 | C1 | C7 | 16.6° | 17.1° |
| C3 | C2 | C1 | H3 | 131.1° | 103.0° |
| C2 | C3 | C4 | H5 | 129.2° | 120.0° |
| C2 | C3 | C4 | H6 | 9.5° | 120.0° |
| C2 | C3 | C5 | H8 | 107.0° | 103.0° |
| C3 | C4 | O1 | H5 | 120.2° | 120.0° |
| C3 | C4 | O1 | H6 | 120.2° | 120.0° |
| C4 | C3 | C5 | O2 | 47.8° | 42.7° |
| C4 | C3 | C5 | C6 | 169.4° | 162.9° |
| C4 | C3 | C2 | H4 | 2.7° | 0.5° |
| C3 | C4 | H5 | H6 | 119.5° | 120.0° |
| C3 | C4 | O1 | H7 | 180.0° | 180.0° |
| C4 | C3 | C5 | H8 | 71.2° | 77.0° |
| O1 | C4 | C3 | C5 | 71.1° | 180.0° |
| O1 | C4 | H5 | H6 | 119.5° | 120.0° |
| C3 | C5 | O2 | C6 | 125.8° | 120.7° |
| C3 | C5 | O2 | H8 | 118.6° | 119.7° |
| C3 | C5 | C6 | H8 | 120.0° | 120.2° |
| C3 | C5 | C6 | O3 | 163.2° | 169.2° |
| C3 | C5 | C6 | C7 | 42.1° | 49.4° |
| C5 | C3 | C2 | H4 | 179.1° | 179.5° |
| C5 | C3 | C4 | H5 | 49.1° | 60.0° |
| C5 | C3 | C4 | H6 | 168.7° | 60.0° |
| C3 | C5 | O2 | H9 | 180.0° | 60.0° |
| C3 | C5 | C6 | H10 | 75.5° | 70.5° |
| O2 | C5 | C6 | H8 | 116.6° | 119.6° |
| O2 | C5 | C6 | O3 | 73.4° | 70.6° |
| O2 | C5 | C6 | C7 | 165.5° | 169.6° |
| O2 | C5 | C6 | H10 | 47.9° | 49.7° |
| C5 | C6 | O3 | C7 | 121.9° | 119.0° |
| C5 | C6 | O3 | H10 | 120.2° | 120.4° |
| C5 | C6 | C7 | H10 | 117.5° | 119.8° |
| C5 | C6 | C7 | C1 | 58.2° | 67.4° |
| C5 | C6 | C7 | O4 | 177.9° | 172.8° |
| C6 | C5 | O2 | H9 | 54.2° | 179.3° |
| C5 | C6 | O3 | H11 | 180.0° | 60.0° |
| C5 | C6 | C7 | H12 | 58.9° | 52.3° |
| O3 | C6 | C7 | H10 | 118.9° | 120.5° |
| O3 | C6 | C7 | C1 | 178.2° | 172.9° |
| O3 | C6 | C7 | O4 | 54.2° | 53.1° |
| O3 | C6 | C5 | H8 | 43.2° | 49.0° |
| O3 | C6 | C7 | H12 | 64.7° | 67.5° |
| C6 | C7 | C1 | O4 | 122.1° | 119.7° |
| C6 | C7 | C1 | H12 | 117.1° | 119.6° |
| C6 | C7 | O4 | H12 | 118.0° | 120.5° |
| C6 | C7 | C1 | H3 | 102.5° | 70.7° |
| C7 | C6 | C5 | H8 | 77.9° | 70.7° |
| C7 | C6 | O3 | H11 | 58.1° | 178.9° |
| C6 | C7 | O4 | H13 | 180.0° | 178.9° |
| C1 | C7 | O4 | H12 | 119.9° | 120.5° |
| C7 | C1 | N1 | H1 | 66.8° | 179.3° |
| C7 | C1 | N1 | H2 | 173.2° | 56.7° |
| C7 | C1 | C2 | H4 | 163.4° | 162.9° |
| C1 | C7 | C6 | H10 | 59.3° | 52.4° |
| C1 | C7 | O4 | H13 | 57.9° | 59.9° |
| O4 | C7 | C1 | H3 | 19.7° | 49.0° |
| O4 | C7 | C6 | H10 | 64.7° | 67.3° |
| H1 | N1 | C1 | H3 | 52.0° | 59.7° |
| H2 | N1 | C1 | H3 | 68.0° | 176.3° |
| H3 | C1 | C2 | H4 | 48.9° | 77.1° |
| H3 | C1 | C7 | H12 | 140.4° | 169.7° |
| H5 | C4 | O1 | H7 | 59.8° | 60.0° |
| H6 | C4 | O1 | H7 | 59.8° | 60.0° |
| H8 | C5 | O2 | H9 | 61.4° | 59.7° |
| H8 | C5 | C6 | H10 | 164.5° | 169.3° |
| H10 | C6 | O3 | H11 | 59.7° | 60.5° |
| H10 | C6 | C7 | H12 | 176.4° | 172.1° |
| H12 | C7 | O4 | H13 | 62.0° | 60.6° |
