HXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N21 | S12 | sing | 1.66Å | 1.70Å | |
| O24 | S12 | doub | 1.42Å | 1.66Å | |
| C61 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C61 | C51 | sing | 1.38Å | 1.39Å | Aromatic |
| S12 | C51 | sing | 1.76Å | 1.82Å | |
| S12 | O21 | doub | 1.42Å | 1.66Å | |
| C21 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C51 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C1 | sing | 1.51Å | 1.53Å | |
| C23 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C41 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | C3 | doub | 1.21Å | 1.17Å | |
| C3 | C6 | sing | 1.51Å | 1.53Å | |
| C3 | N1 | sing | 1.35Å | 1.46Å | |
| O8 | C12 | doub | 1.21Å | 1.19Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| C2 | C4 | sing | 1.51Å | 1.54Å | |
| N2 | C4 | sing | 1.35Å | 1.46Å | |
| N2 | C5 | sing | 1.47Å | 1.44Å | |
| C4 | O3 | doub | 1.21Å | 1.19Å | |
| C12 | C5 | sing | 1.51Å | 1.53Å | |
| C12 | N4 | sing | 1.35Å | 1.46Å | |
| O9 | N4 | sing | 1.42Å | 1.40Å | |
| C5 | C11 | sing | 1.53Å | 1.52Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| O9 | H14 | sing | 0.97Å | 0.95Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| N21 | H16 | sing | 0.97Å | 1.00Å | |
| N21 | H17 | sing | 0.97Å | 1.00Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| C41 | H19 | sing | 1.08Å | 1.08Å | |
| C61 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N21 | S12 | O24 | 108.4° | 106.4° |
| N21 | S12 | C51 | 109.7° | 107.2° |
| N21 | S12 | O21 | 110.7° | 106.4° |
| S12 | N21 | H16 | 109.5° | 120.0° |
| S12 | N21 | H17 | 109.4° | 120.0° |
| O24 | S12 | C51 | 105.7° | 106.4° |
| O24 | S12 | O21 | 108.4° | 123.2° |
| C21 | C61 | C51 | 120.5° | 119.9° |
| C61 | C21 | C23 | 119.9° | 120.0° |
| C61 | C21 | H15 | 120.0° | 119.9° |
| C21 | C61 | H20 | 119.7° | 120.0° |
| C61 | C51 | S12 | 114.4° | 119.9° |
| C61 | C51 | C41 | 120.3° | 120.0° |
| C51 | C61 | H20 | 119.7° | 120.0° |
| C51 | S12 | O21 | 113.7° | 106.4° |
| S12 | C51 | C41 | 125.2° | 120.1° |
| C21 | C23 | C1 | 113.9° | 120.0° |
| C21 | C23 | C31 | 121.0° | 120.1° |
| C23 | C21 | H15 | 120.0° | 120.1° |
| C51 | C41 | C31 | 119.4° | 120.0° |
| C51 | C41 | H19 | 120.3° | 120.0° |
| C1 | C23 | C31 | 125.1° | 120.0° |
| C23 | C1 | C2 | 112.3° | 109.5° |
| C23 | C1 | H10 | 108.8° | 109.5° |
| C23 | C1 | H11 | 108.7° | 109.4° |
| C23 | C31 | C41 | 118.8° | 120.0° |
| C23 | C31 | H18 | 120.6° | 120.1° |
| C1 | C2 | N1 | 111.6° | 109.5° |
| C1 | C2 | C4 | 109.1° | 109.5° |
| C2 | C1 | H10 | 108.7° | 109.5° |
| C2 | C1 | H11 | 108.8° | 109.5° |
| C1 | C2 | H12 | 108.7° | 109.5° |
| C41 | C31 | H18 | 120.6° | 120.0° |
| C31 | C41 | H19 | 120.3° | 120.0° |
| O2 | C3 | C6 | 118.1° | 120.0° |
| O2 | C3 | N1 | 119.8° | 120.0° |
| C6 | C3 | N1 | 122.1° | 120.0° |
| C3 | C6 | H2 | 109.5° | 109.5° |
| C3 | C6 | H3 | 109.5° | 109.4° |
| C3 | C6 | H4 | 109.5° | 109.5° |
| C3 | N1 | C2 | 122.5° | 120.0° |
| C3 | N1 | H8 | 118.7° | 120.0° |
| O8 | C12 | C5 | 121.2° | 120.0° |
| O8 | C12 | N4 | 120.3° | 120.0° |
| N1 | C2 | C4 | 109.2° | 109.4° |
| C2 | N1 | H8 | 118.7° | 120.0° |
| N1 | C2 | H12 | 109.6° | 109.5° |
| C2 | C4 | N2 | 121.5° | 120.0° |
| C2 | C4 | O3 | 119.5° | 120.0° |
| C4 | C2 | H12 | 108.7° | 109.5° |
| C4 | N2 | C5 | 118.7° | 120.0° |
| N2 | C4 | O3 | 119.0° | 120.0° |
| C4 | N2 | H9 | 120.7° | 120.0° |
| N2 | C5 | C12 | 112.4° | 109.5° |
| N2 | C5 | C11 | 102.9° | 109.4° |
| N2 | C5 | H1 | 111.2° | 109.5° |
| C5 | N2 | H9 | 120.7° | 120.0° |
| C5 | C12 | N4 | 118.5° | 120.0° |
| C12 | C5 | C11 | 110.3° | 109.5° |
| C12 | C5 | H1 | 109.8° | 109.5° |
| C12 | N4 | O9 | 120.8° | 120.0° |
| C12 | N4 | H13 | 119.6° | 120.0° |
| O9 | N4 | H13 | 119.6° | 120.0° |
| N4 | O9 | H14 | 109.5° | 114.0° |
| C11 | C5 | H1 | 110.0° | 109.5° |
| C5 | C11 | H5 | 109.5° | 109.5° |
| C5 | C11 | H6 | 109.5° | 109.4° |
| C5 | C11 | H7 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H5 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H16 | N21 | H17 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N21 | S12 | O24 | C51 | 117.6° | 114.1° |
| N21 | S12 | O24 | O21 | 120.2° | 123.0° |
| N21 | S12 | C51 | C61 | 99.4° | 89.7° |
| N21 | S12 | C51 | O21 | 124.6° | 113.5° |
| N21 | S12 | C51 | C41 | 80.7° | 90.0° |
| S12 | N21 | H16 | H17 | 120.0° | 180.0° |
| O24 | S12 | C51 | C61 | 17.4° | 23.9° |
| O24 | S12 | C51 | O21 | 118.7° | 132.9° |
| O24 | S12 | C51 | C41 | 162.6° | 156.5° |
| O24 | S12 | N21 | H16 | 180.0° | 36.5° |
| O24 | S12 | N21 | H17 | 60.0° | 143.6° |
| C21 | C61 | C51 | H20 | 180.0° | 179.4° |
| C21 | C61 | C51 | S12 | 179.9° | 179.7° |
| C61 | C21 | C23 | H15 | 180.0° | 179.7° |
| C21 | C61 | C51 | C41 | 0.2° | 0.6° |
| C61 | C21 | C23 | C1 | 178.9° | 179.7° |
| C61 | C21 | C23 | C31 | 0.1° | 0.3° |
| C61 | C51 | S12 | C41 | 179.9° | 179.7° |
| C61 | C51 | S12 | O21 | 136.1° | 156.8° |
| C51 | C61 | C21 | C23 | 0.3° | 0.6° |
| C61 | C51 | C41 | C31 | 0.1° | 0.4° |
| C51 | C61 | C21 | H15 | 179.7° | 179.7° |
| C61 | C51 | C41 | H19 | 179.9° | 179.7° |
| S12 | C51 | C41 | C31 | 179.8° | 180.0° |
| C51 | S12 | N21 | H16 | 65.1° | 150.0° |
| C51 | S12 | N21 | H17 | 54.9° | 30.0° |
| S12 | C51 | C41 | H19 | 0.2° | 0.0° |
| S12 | C51 | C61 | H20 | 0.1° | 0.3° |
| O21 | S12 | C51 | C41 | 43.9° | 23.5° |
| O21 | S12 | N21 | H16 | 61.2° | 96.5° |
| O21 | S12 | N21 | H17 | 178.8° | 83.5° |
| C21 | C23 | C1 | C31 | 178.9° | 179.9° |
| C21 | C23 | C1 | C2 | 98.3° | 90.0° |
| C21 | C23 | C31 | C41 | 0.2° | 0.0° |
| C21 | C23 | C1 | H10 | 22.1° | 30.0° |
| C21 | C23 | C1 | H11 | 141.3° | 150.0° |
| C21 | C23 | C31 | H18 | 179.8° | 180.0° |
| C23 | C21 | C61 | H20 | 179.7° | 180.0° |
| C51 | C41 | C31 | C23 | 0.3° | 0.1° |
| C51 | C41 | C31 | H19 | 180.0° | 180.0° |
| C51 | C41 | C31 | H18 | 179.7° | 180.0° |
| C41 | C51 | C61 | H20 | 179.8° | 180.0° |
| C23 | C1 | C2 | H10 | 120.4° | 120.0° |
| C23 | C1 | C2 | H11 | 120.4° | 119.9° |
| C1 | C23 | C31 | C41 | 179.1° | 180.0° |
| C23 | C1 | C2 | N1 | 20.1° | 65.0° |
| C23 | C1 | C2 | C4 | 100.6° | 175.0° |
| C23 | C1 | H10 | H11 | 118.7° | 120.0° |
| C23 | C1 | C2 | H12 | 141.0° | 55.0° |
| C1 | C23 | C21 | H15 | 1.1° | 0.0° |
| C1 | C23 | C31 | H18 | 1.0° | 0.1° |
| C31 | C23 | C1 | C2 | 80.6° | 90.0° |
| C23 | C31 | C41 | H18 | 180.0° | 179.9° |
| C31 | C23 | C1 | H10 | 159.0° | 149.9° |
| C31 | C23 | C1 | H11 | 39.8° | 29.9° |
| C31 | C23 | C21 | H15 | 179.9° | 180.0° |
| C23 | C31 | C41 | H19 | 179.7° | 180.0° |
| C1 | C2 | N1 | C3 | 70.1° | 60.0° |
| C1 | C2 | N1 | C4 | 120.7° | 120.0° |
| C1 | C2 | N1 | H12 | 120.4° | 120.0° |
| C1 | C2 | C4 | H12 | 118.4° | 120.0° |
| C1 | C2 | C4 | N2 | 1.0° | 80.3° |
| C1 | C2 | C4 | O3 | 179.3° | 100.0° |
| C1 | C2 | N1 | H8 | 110.0° | 120.0° |
| C2 | C1 | H10 | H11 | 118.7° | 120.0° |
| O2 | C3 | C6 | N1 | 179.3° | 180.0° |
| O2 | C3 | N1 | C2 | 0.2° | 0.0° |
| O2 | C3 | C6 | H2 | 0.0° | 120.0° |
| O2 | C3 | C6 | H3 | 120.0° | 0.0° |
| O2 | C3 | C6 | H4 | 120.0° | 120.0° |
| O2 | C3 | N1 | H8 | 179.8° | 180.0° |
| C6 | C3 | N1 | C2 | 179.5° | 180.0° |
| C3 | C6 | H2 | H3 | 120.0° | 120.0° |
| C3 | C6 | H2 | H4 | 120.0° | 120.0° |
| C3 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | C3 | N1 | H8 | 0.5° | 0.0° |
| C3 | N1 | C2 | H8 | 180.0° | 180.0° |
| C3 | N1 | C2 | C4 | 169.3° | 60.0° |
| N1 | C3 | C6 | H2 | 179.3° | 60.0° |
| N1 | C3 | C6 | H3 | 60.7° | 179.9° |
| N1 | C3 | C6 | H4 | 59.3° | 60.0° |
| C3 | N1 | C2 | H12 | 50.3° | 180.0° |
| O8 | C12 | C5 | N2 | 12.9° | 0.1° |
| O8 | C12 | C5 | N4 | 179.6° | 180.0° |
| O8 | C12 | N4 | O9 | 0.8° | 0.0° |
| O8 | C12 | C5 | C11 | 101.3° | 120.0° |
| O8 | C12 | C5 | H1 | 137.3° | 120.0° |
| O8 | C12 | N4 | H13 | 179.2° | 180.0° |
| N1 | C2 | C4 | H12 | 119.4° | 120.0° |
| N1 | C2 | C4 | N2 | 121.2° | 159.7° |
| N1 | C2 | C4 | O3 | 58.6° | 20.0° |
| N1 | C2 | C1 | H10 | 100.3° | 55.0° |
| N1 | C2 | C1 | H11 | 140.5° | 175.0° |
| C2 | C4 | N2 | O3 | 179.7° | 179.7° |
| C2 | C4 | N2 | C5 | 178.7° | 179.7° |
| C4 | C2 | N1 | H8 | 10.7° | 120.0° |
| C2 | C4 | N2 | H9 | 1.3° | 0.2° |
| C4 | C2 | C1 | H10 | 139.0° | 65.0° |
| C4 | C2 | C1 | H11 | 19.8° | 55.1° |
| C4 | N2 | C5 | H9 | 180.0° | 179.9° |
| C4 | N2 | C5 | C12 | 153.0° | 155.0° |
| C4 | N2 | C5 | C11 | 88.3° | 85.0° |
| C4 | N2 | C5 | H1 | 29.4° | 35.0° |
| N2 | C4 | C2 | H12 | 119.4° | 39.7° |
| C5 | N2 | C4 | O3 | 1.0° | 0.0° |
| N2 | C5 | C12 | C11 | 114.2° | 119.9° |
| N2 | C5 | C12 | H1 | 124.4° | 120.0° |
| N2 | C5 | C12 | N4 | 167.5° | 180.0° |
| N2 | C5 | C11 | H1 | 118.6° | 120.0° |
| N2 | C5 | C11 | H5 | 180.0° | 60.1° |
| N2 | C5 | C11 | H6 | 60.0° | 180.0° |
| N2 | C5 | C11 | H7 | 60.0° | 60.0° |
| O3 | C4 | N2 | H9 | 179.0° | 180.0° |
| O3 | C4 | C2 | H12 | 60.9° | 140.0° |
| C5 | C12 | N4 | O9 | 178.8° | 180.0° |
| C12 | C5 | C11 | H1 | 121.3° | 120.0° |
| C12 | C5 | C11 | H5 | 59.9° | 180.0° |
| C12 | C5 | C11 | H6 | 60.2° | 60.1° |
| C12 | C5 | C11 | H7 | 179.9° | 60.0° |
| C12 | C5 | N2 | H9 | 26.9° | 24.9° |
| C5 | C12 | N4 | H13 | 1.1° | 0.0° |
| C12 | N4 | O9 | H13 | 180.0° | 180.0° |
| N4 | C12 | C5 | C11 | 78.3° | 60.0° |
| N4 | C12 | C5 | H1 | 43.1° | 60.0° |
| C12 | N4 | O9 | H14 | 0.4° | 180.0° |
| C5 | C11 | H5 | H6 | 120.0° | 119.9° |
| C5 | C11 | H5 | H7 | 120.0° | 120.0° |
| C5 | C11 | H6 | H7 | 120.0° | 120.0° |
| C11 | C5 | N2 | H9 | 91.7° | 95.0° |
| H1 | C5 | C11 | H5 | 61.4° | 59.9° |
| H1 | C5 | C11 | H6 | 178.6° | 60.0° |
| H1 | C5 | C11 | H7 | 58.6° | 180.0° |
| H1 | C5 | N2 | H9 | 150.6° | 145.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C11 | H6 | H7 | 120.0° | 120.1° |
| H8 | N1 | C2 | H12 | 129.6° | 0.0° |
| H10 | C1 | C2 | H12 | 20.6° | 175.0° |
| H11 | C1 | C2 | H12 | 98.6° | 64.9° |
| H13 | N4 | O9 | H14 | 179.7° | 0.0° |
| H15 | C21 | C61 | H20 | 0.3° | 0.2° |
| H18 | C31 | C41 | H19 | 0.3° | 0.0° |
