HZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C | doub | 1.21Å | 1.23Å | |
| C | O | sing | 1.34Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | N | sing | 1.46Å | 1.45Å | |
| N | C2 | sing | 1.35Å | 1.43Å | |
| C2 | O4 | doub | 1.22Å | 1.15Å | |
| C2 | C3 | sing | 1.48Å | 1.51Å | |
| C3 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| C3 | C13 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.30Å | Aromatic |
| O3 | C13 | sing | 1.36Å | 1.38Å | |
| C13 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.44Å | |
| C4 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| N2 | C5 | sing | 1.40Å | 1.44Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N3 | sing | 1.48Å | 1.45Å | |
| O1 | N3 | doub | 1.22Å | 1.39Å | |
| N3 | O2 | sing | 1.22Å | 1.17Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| O | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C | O | 120.4° | 120.0° |
| O5 | C | C1 | 119.4° | 120.0° |
| O | C | C1 | 120.2° | 120.0° |
| C | O | H12 | 109.5° | 117.0° |
| C | C1 | N | 111.9° | 109.5° |
| C | C1 | H1 | 108.8° | 109.5° |
| C | C1 | H2 | 108.8° | 109.4° |
| C1 | N | C2 | 116.6° | 120.0° |
| N | C1 | H1 | 108.9° | 109.5° |
| N | C1 | H2 | 108.9° | 109.5° |
| C1 | N | H11 | 121.7° | 120.0° |
| N | C2 | O4 | 117.4° | 120.0° |
| N | C2 | C3 | 123.7° | 120.0° |
| C2 | N | H11 | 121.7° | 120.0° |
| O4 | C2 | C3 | 118.7° | 120.0° |
| C2 | C3 | N1 | 123.2° | 119.7° |
| C2 | C3 | C13 | 116.6° | 119.7° |
| N1 | C3 | C13 | 120.2° | 120.6° |
| C3 | N1 | C4 | 122.9° | 121.5° |
| C3 | C13 | O3 | 117.8° | 120.5° |
| C3 | C13 | C12 | 117.7° | 119.1° |
| N1 | C4 | N2 | 113.9° | 119.5° |
| N1 | C4 | C11 | 121.2° | 120.9° |
| O3 | C13 | C12 | 124.5° | 120.5° |
| C13 | O3 | H10 | 109.5° | 114.0° |
| C13 | C12 | C11 | 121.4° | 118.5° |
| C13 | C12 | H5 | 119.3° | 120.7° |
| N2 | C4 | C11 | 124.8° | 119.6° |
| C4 | N2 | C5 | 125.7° | 120.0° |
| C4 | N2 | H9 | 117.1° | 120.0° |
| C4 | C11 | C12 | 116.6° | 119.4° |
| C4 | C11 | H4 | 121.7° | 120.3° |
| N2 | C5 | C6 | 117.4° | 120.1° |
| N2 | C5 | C10 | 123.6° | 120.1° |
| C5 | N2 | H9 | 117.1° | 120.0° |
| C12 | C11 | H4 | 121.7° | 120.3° |
| C11 | C12 | H5 | 119.3° | 120.8° |
| C5 | C6 | C7 | 121.0° | 119.9° |
| C6 | C5 | C10 | 119.0° | 119.8° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C6 | C7 | H7 | 120.1° | 120.0° |
| C5 | C10 | C9 | 120.5° | 120.0° |
| C5 | C10 | H3 | 119.7° | 120.1° |
| C7 | C8 | C9 | 120.6° | 120.1° |
| C7 | C8 | N3 | 118.2° | 119.9° |
| C8 | C7 | H7 | 120.1° | 120.0° |
| C10 | C9 | C8 | 119.0° | 120.1° |
| C9 | C10 | H3 | 119.7° | 120.0° |
| C10 | C9 | H8 | 120.5° | 120.0° |
| C9 | C8 | N3 | 121.2° | 120.0° |
| C8 | C9 | H8 | 120.5° | 119.9° |
| C8 | N3 | O1 | 121.2° | 120.0° |
| C8 | N3 | O2 | 121.3° | 120.0° |
| O1 | N3 | O2 | 117.4° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C | O | C1 | 179.4° | 180.0° |
| O5 | C | C1 | N | 167.0° | 0.0° |
| O5 | C | C1 | H1 | 46.6° | 120.0° |
| O5 | C | C1 | H2 | 72.6° | 120.0° |
| O5 | C | O | H12 | 0.0° | 0.0° |
| O | C | C1 | N | 12.4° | 180.0° |
| O | C | C1 | H1 | 132.8° | 60.0° |
| O | C | C1 | H2 | 108.0° | 60.0° |
| C | C1 | N | H1 | 120.4° | 120.0° |
| C | C1 | N | H2 | 120.3° | 119.9° |
| C | C1 | N | C2 | 142.1° | 180.0° |
| C | C1 | H1 | H2 | 118.8° | 119.9° |
| C | C1 | N | H11 | 37.9° | 0.1° |
| C1 | C | O | H12 | 179.4° | 180.0° |
| C1 | N | C2 | H11 | 180.0° | 179.9° |
| C1 | N | C2 | O4 | 4.8° | 0.1° |
| C1 | N | C2 | C3 | 178.9° | 180.0° |
| N | C1 | H1 | H2 | 118.9° | 120.0° |
| N | C2 | O4 | C3 | 174.4° | 179.9° |
| N | C2 | C3 | N1 | 120.2° | 0.1° |
| N | C2 | C3 | C13 | 60.7° | 179.6° |
| C2 | N | C1 | H1 | 97.5° | 60.0° |
| C2 | N | C1 | H2 | 21.8° | 60.1° |
| O4 | C2 | C3 | N1 | 65.7° | 180.0° |
| O4 | C2 | C3 | C13 | 113.4° | 0.2° |
| O4 | C2 | N | H11 | 175.2° | 180.0° |
| C2 | C3 | N1 | C13 | 179.1° | 179.7° |
| C2 | C3 | N1 | C4 | 177.1° | 180.0° |
| C2 | C3 | C13 | O3 | 1.6° | 0.3° |
| C2 | C3 | C13 | C12 | 178.4° | 180.0° |
| C3 | C2 | N | H11 | 1.1° | 0.1° |
| N1 | C3 | C13 | O3 | 179.2° | 179.9° |
| N1 | C3 | C13 | C12 | 0.7° | 0.3° |
| C3 | N1 | C4 | N2 | 179.2° | 180.0° |
| C3 | N1 | C4 | C11 | 2.1° | 0.0° |
| C13 | C3 | N1 | C4 | 1.9° | 0.3° |
| C3 | C13 | O3 | C12 | 179.9° | 179.6° |
| C3 | C13 | C12 | C11 | 0.3° | 0.0° |
| C3 | C13 | C12 | H5 | 179.6° | 180.0° |
| C3 | C13 | O3 | H10 | 180.0° | 90.0° |
| N1 | C4 | N2 | C11 | 178.7° | 179.9° |
| N1 | C4 | N2 | C5 | 152.3° | 5.8° |
| N1 | C4 | C11 | C12 | 1.0° | 0.3° |
| N1 | C4 | C11 | H4 | 179.0° | 180.0° |
| N1 | C4 | N2 | H9 | 27.7° | 174.2° |
| O3 | C13 | C12 | C11 | 179.7° | 179.6° |
| O3 | C13 | C12 | H5 | 0.3° | 0.3° |
| C13 | C12 | C11 | C4 | 0.2° | 0.3° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | H4 | 179.8° | 180.0° |
| C12 | C13 | O3 | H10 | 0.1° | 89.6° |
| C4 | N2 | C5 | H9 | 180.0° | 180.0° |
| N2 | C4 | C11 | C12 | 179.5° | 179.7° |
| C4 | N2 | C5 | C6 | 129.5° | 146.7° |
| C4 | N2 | C5 | C10 | 51.4° | 33.3° |
| N2 | C4 | C11 | H4 | 0.5° | 0.1° |
| C11 | C4 | N2 | C5 | 29.1° | 174.2° |
| C4 | C11 | C12 | H4 | 180.0° | 179.7° |
| C4 | C11 | C12 | H5 | 179.8° | 179.7° |
| C11 | C4 | N2 | H9 | 150.9° | 5.8° |
| N2 | C5 | C6 | C10 | 179.2° | 180.0° |
| N2 | C5 | C6 | C7 | 179.5° | 180.0° |
| N2 | C5 | C10 | C9 | 179.8° | 179.9° |
| N2 | C5 | C10 | H3 | 0.2° | 0.3° |
| N2 | C5 | C6 | H6 | 0.6° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C6 | C5 | C10 | C9 | 0.7° | 0.0° |
| C6 | C5 | C10 | H3 | 179.3° | 179.8° |
| C5 | C6 | C7 | H7 | 179.0° | 180.0° |
| C6 | C5 | N2 | H9 | 50.5° | 33.3° |
| C7 | C6 | C5 | C10 | 1.4° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | N3 | 178.6° | 179.9° |
| C5 | C10 | C9 | H3 | 180.0° | 179.8° |
| C5 | C10 | C9 | C8 | 0.3° | 0.1° |
| C10 | C5 | C6 | H6 | 178.6° | 180.0° |
| C5 | C10 | C9 | H8 | 179.7° | 179.7° |
| C10 | C5 | N2 | H9 | 128.6° | 146.7° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C7 | C8 | C9 | N3 | 178.5° | 179.9° |
| C7 | C8 | N3 | O1 | 7.3° | 0.1° |
| C7 | C8 | N3 | O2 | 170.6° | 180.0° |
| C8 | C7 | C6 | H6 | 179.0° | 180.0° |
| C7 | C8 | C9 | H8 | 179.3° | 179.7° |
| C10 | C9 | C8 | H8 | 180.0° | 179.6° |
| C10 | C9 | C8 | N3 | 179.2° | 180.0° |
| C9 | C8 | N3 | O1 | 174.1° | 180.0° |
| C9 | C8 | N3 | O2 | 8.0° | 0.1° |
| C8 | C9 | C10 | H3 | 179.7° | 179.7° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C8 | N3 | O1 | O2 | 177.9° | 179.9° |
| N3 | C8 | C7 | H7 | 1.4° | 0.0° |
| N3 | C8 | C9 | H8 | 0.8° | 0.4° |
| H1 | C1 | N | H11 | 82.5° | 120.0° |
| H2 | C1 | N | H11 | 158.2° | 120.0° |
| H3 | C10 | C9 | H8 | 0.3° | 0.1° |
| H4 | C11 | C12 | H5 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 1.0° | 0.1° |
