HNU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | N3 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| N3 | C5 | sing | 1.47Å | 1.47Å | |
| O1 | C4 | doub | 1.21Å | 1.26Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | N1 | sing | 1.47Å | 1.39Å | |
| C5 | C4 | sing | 1.51Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | N1 | sing | 1.35Å | 1.30Å | |
| C2 | C1 | doub | 1.31Å | 1.34Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | O2 | doub | 1.21Å | 1.24Å | |
| C8 | N2 | sing | 1.35Å | 1.33Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C9 | N3 | 122.1° | 120.0° |
| O3 | C9 | C10 | 121.5° | 120.0° |
| N3 | C9 | C10 | 116.4° | 120.0° |
| C9 | N3 | C5 | 127.7° | 120.0° |
| C9 | N3 | H14 | 116.2° | 120.0° |
| C9 | C10 | H6 | 109.5° | 109.4° |
| C9 | C10 | H7 | 109.5° | 109.4° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| N3 | C5 | C4 | 109.0° | 109.5° |
| N3 | C5 | C6 | 110.0° | 109.5° |
| N3 | C5 | H1 | 108.9° | 109.4° |
| C5 | N3 | H14 | 116.1° | 120.0° |
| O1 | C4 | C5 | 121.0° | 120.0° |
| O1 | C4 | N1 | 108.1° | 120.0° |
| C2 | C3 | N1 | 132.9° | 109.5° |
| C3 | C2 | C1 | 117.9° | 120.0° |
| C2 | C3 | H12 | 103.3° | 109.5° |
| C2 | C3 | H13 | 103.3° | 109.4° |
| C3 | C2 | H17 | 121.1° | 120.0° |
| C3 | N1 | C4 | 122.1° | 120.0° |
| C3 | N1 | H9 | 119.0° | 120.0° |
| N1 | C3 | H12 | 103.3° | 109.5° |
| N1 | C3 | H13 | 103.3° | 109.4° |
| C4 | C5 | C6 | 113.1° | 109.5° |
| C5 | C4 | N1 | 130.8° | 120.0° |
| C4 | C5 | H1 | 107.8° | 109.5° |
| C5 | C6 | C7 | 113.9° | 109.5° |
| C6 | C5 | H1 | 108.0° | 109.5° |
| C5 | C6 | H2 | 108.4° | 109.5° |
| C5 | C6 | H3 | 108.3° | 109.4° |
| C4 | N1 | H9 | 118.9° | 120.0° |
| C2 | C1 | H15 | 120.0° | 120.0° |
| C2 | C1 | H16 | 120.0° | 120.0° |
| C1 | C2 | H17 | 121.0° | 120.0° |
| C6 | C7 | C8 | 117.6° | 109.5° |
| C7 | C6 | H2 | 108.4° | 109.5° |
| C7 | C6 | H3 | 108.4° | 109.5° |
| C6 | C7 | H4 | 107.4° | 109.5° |
| C6 | C7 | H5 | 107.4° | 109.4° |
| C7 | C8 | O2 | 121.1° | 120.0° |
| C7 | C8 | N2 | 116.2° | 120.0° |
| C8 | C7 | H4 | 107.4° | 109.5° |
| C8 | C7 | H5 | 107.4° | 109.4° |
| O2 | C8 | N2 | 122.6° | 120.1° |
| C8 | N2 | H10 | 120.0° | 120.1° |
| C8 | N2 | H11 | 120.0° | 120.0° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H6 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H10 | N2 | H11 | 120.0° | 120.0° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H15 | C1 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | N3 | C10 | 178.2° | 179.9° |
| O3 | C9 | N3 | C5 | 137.4° | 0.1° |
| O3 | C9 | C10 | H6 | 0.0° | 89.9° |
| O3 | C9 | C10 | H7 | 120.0° | 30.0° |
| O3 | C9 | C10 | H8 | 120.0° | 150.0° |
| O3 | C9 | N3 | H14 | 42.6° | 180.0° |
| C9 | N3 | C5 | H14 | 180.0° | 179.9° |
| C9 | N3 | C5 | C4 | 140.5° | 60.1° |
| C9 | N3 | C5 | C6 | 16.0° | 60.0° |
| C9 | N3 | C5 | H1 | 102.1° | 179.9° |
| N3 | C9 | C10 | H6 | 178.2° | 90.0° |
| N3 | C9 | C10 | H7 | 61.7° | 150.1° |
| N3 | C9 | C10 | H8 | 58.2° | 30.0° |
| C10 | C9 | N3 | C5 | 44.4° | 180.0° |
| C9 | C10 | H6 | H7 | 120.0° | 119.9° |
| C9 | C10 | H6 | H8 | 120.0° | 120.0° |
| C9 | C10 | H7 | H8 | 120.0° | 120.0° |
| C10 | C9 | N3 | H14 | 135.6° | 0.0° |
| N3 | C5 | C4 | O1 | 35.7° | 20.3° |
| N3 | C5 | C4 | C6 | 122.7° | 120.0° |
| N3 | C5 | C4 | H1 | 118.0° | 120.0° |
| N3 | C5 | C6 | H1 | 118.7° | 120.0° |
| N3 | C5 | C4 | N1 | 139.6° | 160.0° |
| N3 | C5 | C6 | C7 | 177.8° | 65.0° |
| N3 | C5 | C6 | H2 | 61.6° | 55.0° |
| N3 | C5 | C6 | H3 | 57.1° | 175.0° |
| O1 | C4 | N1 | C3 | 36.2° | 0.2° |
| O1 | C4 | C5 | N1 | 175.3° | 179.7° |
| O1 | C4 | C5 | C6 | 86.9° | 99.7° |
| O1 | C4 | C5 | H1 | 153.8° | 140.2° |
| O1 | C4 | N1 | H9 | 143.8° | 179.7° |
| C2 | C3 | N1 | H12 | 122.9° | 120.0° |
| C2 | C3 | N1 | H13 | 122.9° | 120.0° |
| C2 | C3 | N1 | C4 | 159.7° | 180.0° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C2 | C3 | N1 | H9 | 20.3° | 0.0° |
| C2 | C3 | H12 | H13 | 109.6° | 120.0° |
| C3 | C2 | C1 | H15 | 0.0° | 0.0° |
| C3 | C2 | C1 | H16 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 139.6° | 180.0° |
| C3 | N1 | C4 | H9 | 180.0° | 180.0° |
| N1 | C3 | C2 | C1 | 45.6° | 125.0° |
| N1 | C3 | H12 | H13 | 109.6° | 120.0° |
| N1 | C3 | C2 | H17 | 134.4° | 55.0° |
| C4 | C5 | C6 | H1 | 119.2° | 120.0° |
| C4 | C5 | C6 | C7 | 55.7° | 175.0° |
| C4 | C5 | C6 | H2 | 176.3° | 65.0° |
| C4 | C5 | C6 | H3 | 65.0° | 55.0° |
| C5 | C4 | N1 | H9 | 40.4° | 0.0° |
| C4 | C5 | N3 | H14 | 39.4° | 120.0° |
| C6 | C5 | C4 | N1 | 97.8° | 80.0° |
| C5 | C6 | C7 | H2 | 120.7° | 120.0° |
| C5 | C6 | C7 | H3 | 120.6° | 120.0° |
| C5 | C6 | C7 | C8 | 114.2° | 180.0° |
| C5 | C6 | H2 | H3 | 118.0° | 120.0° |
| C5 | C6 | C7 | H4 | 7.0° | 60.0° |
| C5 | C6 | C7 | H5 | 124.7° | 60.0° |
| C6 | C5 | N3 | H14 | 163.9° | 120.0° |
| N1 | C4 | C5 | H1 | 21.5° | 40.0° |
| C4 | N1 | C3 | H12 | 77.3° | 60.0° |
| C4 | N1 | C3 | H13 | 36.8° | 60.0° |
| C1 | C2 | C3 | H12 | 168.6° | 5.0° |
| C1 | C2 | C3 | H13 | 77.3° | 115.0° |
| C2 | C1 | H15 | H16 | 180.0° | 180.0° |
| C6 | C7 | C8 | H4 | 121.2° | 120.0° |
| C6 | C7 | C8 | H5 | 121.2° | 119.9° |
| C6 | C7 | C8 | O2 | 116.4° | 0.0° |
| C6 | C7 | C8 | N2 | 66.4° | 180.0° |
| C7 | C6 | C5 | H1 | 63.6° | 55.0° |
| C7 | C6 | H2 | H3 | 118.0° | 120.0° |
| C6 | C7 | H4 | H5 | 116.3° | 120.0° |
| C7 | C8 | O2 | N2 | 177.0° | 180.0° |
| C8 | C7 | C6 | H2 | 125.2° | 60.0° |
| C8 | C7 | C6 | H3 | 6.5° | 60.0° |
| C8 | C7 | H4 | H5 | 116.3° | 120.0° |
| C7 | C8 | N2 | H10 | 177.1° | 0.0° |
| C7 | C8 | N2 | H11 | 2.8° | 180.0° |
| O2 | C8 | C7 | H4 | 4.8° | 120.0° |
| O2 | C8 | C7 | H5 | 122.4° | 120.0° |
| O2 | C8 | N2 | H10 | 0.0° | 180.0° |
| O2 | C8 | N2 | H11 | 180.0° | 0.0° |
| N2 | C8 | C7 | H4 | 172.4° | 60.0° |
| N2 | C8 | C7 | H5 | 54.7° | 60.0° |
| C8 | N2 | H10 | H11 | 180.0° | 180.0° |
| H1 | C5 | C6 | H2 | 57.1° | 175.0° |
| H1 | C5 | C6 | H3 | 175.8° | 65.1° |
| H1 | C5 | N3 | H14 | 77.9° | 0.0° |
| H2 | C6 | C7 | H4 | 113.7° | 180.0° |
| H2 | C6 | C7 | H5 | 4.0° | 60.0° |
| H3 | C6 | C7 | H4 | 127.6° | 60.0° |
| H3 | C6 | C7 | H5 | 114.7° | 180.0° |
| H6 | C10 | H7 | H8 | 120.0° | 120.0° |
| H9 | N1 | C3 | H12 | 102.7° | 120.0° |
| H9 | N1 | C3 | H13 | 143.2° | 120.0° |
| H12 | C3 | C2 | H17 | 11.4° | 175.0° |
| H13 | C3 | C2 | H17 | 102.7° | 65.0° |
| H15 | C1 | C2 | H17 | 180.0° | 180.0° |
| H16 | C1 | C2 | H17 | 0.0° | 0.0° |
