H1X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | S12 | doub | 1.42Å | 1.47Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.39Å | 1.44Å | |
| N1 | S12 | sing | 1.66Å | 1.70Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| S12 | O13 | doub | 1.42Å | 1.46Å | |
| S12 | C15 | sing | 1.76Å | 1.81Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.53Å | |
| O9 | C7 | doub | 1.22Å | 1.26Å | |
| C7 | O8 | sing | 1.35Å | 1.26Å | |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C25 | sing | 1.53Å | 1.52Å | |
| C21 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C25 | sing | 1.51Å | 1.55Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C28 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| O8 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | S12 | N1 | 109.2° | 106.4° |
| O14 | S12 | O13 | 111.0° | 123.1° |
| O14 | S12 | C15 | 109.8° | 106.4° |
| C3 | C2 | C1 | 119.4° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.4° |
| C3 | C2 | H1 | 120.3° | 119.9° |
| C2 | C3 | H17 | 119.9° | 119.9° |
| C2 | C1 | N1 | 119.6° | 120.2° |
| C2 | C1 | C6 | 120.5° | 119.6° |
| C1 | C2 | H1 | 120.3° | 120.0° |
| C1 | N1 | S12 | 117.4° | 120.0° |
| N1 | C1 | C6 | 120.0° | 120.2° |
| C1 | N1 | H20 | 107.5° | 120.0° |
| N1 | S12 | O13 | 110.3° | 106.4° |
| N1 | S12 | C15 | 104.9° | 107.2° |
| S12 | N1 | H20 | 107.4° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.4° |
| C4 | C3 | H17 | 119.9° | 119.7° |
| C3 | C4 | H18 | 120.0° | 119.8° |
| C1 | C6 | C5 | 120.0° | 119.6° |
| C1 | C6 | C7 | 120.0° | 120.2° |
| O13 | S12 | C15 | 111.4° | 106.4° |
| S12 | C15 | C20 | 119.5° | 120.0° |
| S12 | C15 | C16 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C5 | C4 | H18 | 119.9° | 119.8° |
| C4 | C5 | H19 | 120.1° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.2° |
| C6 | C5 | H19 | 120.1° | 120.1° |
| C6 | C7 | O9 | 120.1° | 120.0° |
| C6 | C7 | O8 | 119.5° | 120.0° |
| O9 | C7 | O8 | 120.4° | 120.0° |
| C7 | O8 | H21 | 109.5° | 117.0° |
| C20 | C15 | C16 | 120.8° | 120.0° |
| C15 | C20 | C19 | 120.6° | 120.0° |
| C15 | C20 | H4 | 119.7° | 120.0° |
| C15 | C16 | C21 | 122.1° | 120.0° |
| C15 | C16 | C17 | 118.5° | 120.0° |
| C20 | C19 | C25 | 121.5° | 120.0° |
| C20 | C19 | C18 | 118.3° | 119.9° |
| C19 | C20 | H4 | 119.7° | 120.0° |
| C27 | C25 | C19 | 110.5° | 109.5° |
| C27 | C25 | C26 | 108.6° | 109.5° |
| C27 | C25 | C28 | 108.3° | 109.5° |
| C25 | C27 | H11 | 109.5° | 109.4° |
| C25 | C27 | H12 | 109.5° | 109.5° |
| C25 | C27 | H13 | 109.5° | 109.5° |
| C21 | C16 | C17 | 119.4° | 120.0° |
| C16 | C21 | H5 | 109.5° | 109.5° |
| C16 | C21 | H6 | 109.5° | 109.5° |
| C16 | C21 | H7 | 109.5° | 109.5° |
| C16 | C17 | C18 | 120.9° | 120.0° |
| C16 | C17 | H2 | 119.6° | 120.0° |
| C25 | C19 | C18 | 120.3° | 120.0° |
| C19 | C25 | C26 | 110.7° | 109.5° |
| C19 | C25 | C28 | 110.7° | 109.5° |
| C19 | C18 | C17 | 121.0° | 120.0° |
| C19 | C18 | H3 | 119.5° | 120.0° |
| C26 | C25 | C28 | 108.0° | 109.5° |
| C25 | C26 | H8 | 109.5° | 109.4° |
| C25 | C26 | H9 | 109.5° | 109.4° |
| C25 | C26 | H10 | 109.5° | 109.5° |
| C25 | C28 | H14 | 109.5° | 109.5° |
| C25 | C28 | H15 | 109.5° | 109.5° |
| C25 | C28 | H16 | 109.4° | 109.5° |
| C18 | C17 | H2 | 119.6° | 120.0° |
| C17 | C18 | H3 | 119.5° | 120.0° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H5 | C21 | H7 | 109.4° | 109.4° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H8 | C26 | H10 | 109.5° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.5° | 109.5° |
| H11 | C27 | H13 | 109.5° | 109.5° |
| H12 | C27 | H13 | 109.5° | 109.5° |
| H14 | C28 | H15 | 109.5° | 109.5° |
| H14 | C28 | H16 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | S12 | N1 | C1 | 73.5° | 173.7° |
| O14 | S12 | N1 | O13 | 122.3° | 132.9° |
| O14 | S12 | N1 | C15 | 117.6° | 113.6° |
| O14 | S12 | O13 | C15 | 122.7° | 122.9° |
| O14 | S12 | C15 | C20 | 20.8° | 130.3° |
| O14 | S12 | C15 | C16 | 160.7° | 49.4° |
| O14 | S12 | N1 | H20 | 47.7° | 6.2° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H17 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C2 | C3 | C4 | H18 | 180.0° | 180.0° |
| C2 | C1 | N1 | C6 | 179.7° | 179.6° |
| C2 | C1 | N1 | S12 | 49.2° | 35.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.1° |
| C2 | C1 | C6 | C7 | 179.9° | 180.0° |
| C1 | C2 | C3 | H17 | 180.0° | 180.0° |
| C2 | C1 | N1 | H20 | 71.9° | 144.4° |
| C1 | N1 | S12 | H20 | 121.2° | 179.9° |
| C1 | N1 | S12 | O13 | 164.3° | 53.4° |
| C1 | N1 | S12 | C15 | 44.2° | 60.2° |
| N1 | C1 | C6 | C5 | 180.0° | 179.7° |
| N1 | C1 | C6 | C7 | 0.5° | 0.3° |
| N1 | C1 | C2 | H1 | 0.2° | 0.3° |
| S12 | N1 | C1 | C6 | 130.5° | 144.7° |
| N1 | S12 | O13 | C15 | 116.1° | 114.1° |
| N1 | S12 | C15 | C20 | 96.4° | 116.1° |
| N1 | S12 | C15 | C16 | 82.1° | 64.2° |
| C3 | C4 | C5 | H18 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H19 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | C7 | 179.5° | 180.0° |
| C1 | C6 | C7 | O9 | 2.0° | 0.0° |
| C1 | C6 | C7 | O8 | 178.1° | 179.9° |
| C6 | C1 | C2 | H1 | 179.8° | 179.9° |
| C1 | C6 | C5 | H19 | 179.6° | 180.0° |
| C6 | C1 | N1 | H20 | 108.4° | 35.3° |
| O13 | S12 | C15 | C20 | 144.2° | 2.5° |
| O13 | S12 | C15 | C16 | 37.3° | 177.7° |
| O13 | S12 | N1 | H20 | 74.6° | 126.7° |
| S12 | C15 | C20 | C16 | 178.5° | 179.7° |
| S12 | C15 | C20 | C19 | 179.0° | 179.7° |
| S12 | C15 | C16 | C21 | 1.0° | 0.3° |
| S12 | C15 | C16 | C17 | 179.1° | 179.7° |
| S12 | C15 | C20 | H4 | 1.0° | 0.4° |
| C15 | S12 | N1 | H20 | 165.3° | 119.8° |
| C4 | C5 | C6 | H19 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C4 | C3 | H17 | 180.0° | 180.0° |
| C5 | C6 | C7 | O9 | 177.5° | 180.0° |
| C5 | C6 | C7 | O8 | 2.4° | 0.0° |
| C6 | C5 | C4 | H18 | 179.8° | 180.0° |
| C6 | C7 | O9 | O8 | 179.9° | 179.9° |
| C7 | C6 | C5 | H19 | 0.1° | 0.0° |
| C6 | C7 | O8 | H21 | 179.9° | 180.0° |
| O9 | C7 | O8 | H21 | 0.0° | 0.1° |
| C15 | C20 | C19 | H4 | 180.0° | 179.9° |
| C20 | C15 | C16 | C21 | 179.5° | 180.0° |
| C20 | C15 | C16 | C17 | 0.6° | 0.0° |
| C15 | C20 | C19 | C25 | 179.6° | 180.0° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C16 | C15 | C20 | C19 | 0.5° | 0.0° |
| C15 | C16 | C21 | C17 | 179.9° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H2 | 179.7° | 179.9° |
| C16 | C15 | C20 | H4 | 179.4° | 179.9° |
| C15 | C16 | C21 | H5 | 90.1° | 94.0° |
| C15 | C16 | C21 | H6 | 149.9° | 146.0° |
| C15 | C16 | C21 | H7 | 29.9° | 26.0° |
| C20 | C19 | C25 | C27 | 36.3° | 60.0° |
| C20 | C19 | C25 | C18 | 179.7° | 180.0° |
| C20 | C19 | C25 | C26 | 84.0° | 60.0° |
| C20 | C19 | C25 | C28 | 156.3° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H3 | 179.8° | 179.9° |
| C27 | C25 | C19 | C26 | 120.3° | 120.0° |
| C27 | C25 | C19 | C28 | 119.9° | 120.0° |
| C27 | C25 | C19 | C18 | 143.9° | 120.0° |
| C27 | C25 | C26 | C28 | 117.2° | 120.0° |
| C27 | C25 | C26 | H8 | 180.0° | 60.0° |
| C27 | C25 | C26 | H9 | 60.0° | 59.9° |
| C27 | C25 | C26 | H10 | 60.0° | 180.0° |
| C25 | C27 | H11 | H12 | 120.0° | 120.0° |
| C25 | C27 | H11 | H13 | 120.0° | 120.0° |
| C25 | C27 | H12 | H13 | 120.0° | 120.0° |
| C27 | C25 | C28 | H14 | 180.0° | 180.0° |
| C27 | C25 | C28 | H15 | 60.0° | 60.0° |
| C27 | C25 | C28 | H16 | 60.0° | 60.0° |
| C21 | C16 | C17 | C18 | 179.8° | 180.0° |
| C21 | C16 | C17 | H2 | 0.2° | 0.1° |
| C16 | C21 | H5 | H6 | 120.0° | 120.0° |
| C16 | C21 | H5 | H7 | 120.0° | 120.0° |
| C16 | C21 | H6 | H7 | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H2 | 180.0° | 179.9° |
| C16 | C17 | C18 | H3 | 179.9° | 179.9° |
| C17 | C16 | C21 | H5 | 90.1° | 86.0° |
| C17 | C16 | C21 | H6 | 30.0° | 34.1° |
| C17 | C16 | C21 | H7 | 149.9° | 154.0° |
| C19 | C25 | C26 | C28 | 121.3° | 120.0° |
| C25 | C19 | C18 | C17 | 180.0° | 180.0° |
| C25 | C19 | C18 | H3 | 0.0° | 0.1° |
| C25 | C19 | C20 | H4 | 0.4° | 0.1° |
| C19 | C25 | C26 | H8 | 58.5° | 60.0° |
| C19 | C25 | C26 | H9 | 178.6° | 180.0° |
| C19 | C25 | C26 | H10 | 61.5° | 60.0° |
| C19 | C25 | C27 | H11 | 180.0° | 60.0° |
| C19 | C25 | C27 | H12 | 60.0° | 180.0° |
| C19 | C25 | C27 | H13 | 60.0° | 60.0° |
| C19 | C25 | C28 | H14 | 58.8° | 60.0° |
| C19 | C25 | C28 | H15 | 61.3° | 180.0° |
| C19 | C25 | C28 | H16 | 178.7° | 60.0° |
| C18 | C19 | C25 | C26 | 95.8° | 120.0° |
| C18 | C19 | C25 | C28 | 24.0° | 0.0° |
| C19 | C18 | C17 | H3 | 180.0° | 180.0° |
| C19 | C18 | C17 | H2 | 179.9° | 179.9° |
| C18 | C19 | C20 | H4 | 179.9° | 179.9° |
| C25 | C26 | H8 | H9 | 120.0° | 120.0° |
| C25 | C26 | H8 | H10 | 120.0° | 120.0° |
| C25 | C26 | H9 | H10 | 120.0° | 120.0° |
| C26 | C25 | C27 | H11 | 58.4° | 180.0° |
| C26 | C25 | C27 | H12 | 178.4° | 60.0° |
| C26 | C25 | C27 | H13 | 61.6° | 60.1° |
| C26 | C25 | C28 | H14 | 62.6° | 60.0° |
| C26 | C25 | C28 | H15 | 177.4° | 60.0° |
| C26 | C25 | C28 | H16 | 57.4° | 180.0° |
| C28 | C25 | C26 | H8 | 62.8° | 180.0° |
| C28 | C25 | C26 | H9 | 57.2° | 60.0° |
| C28 | C25 | C26 | H10 | 177.2° | 60.0° |
| C28 | C25 | C27 | H11 | 58.6° | 60.0° |
| C28 | C25 | C27 | H12 | 61.4° | 60.0° |
| C28 | C25 | C27 | H13 | 178.6° | 179.9° |
| C25 | C28 | H14 | H15 | 120.0° | 120.0° |
| C25 | C28 | H14 | H16 | 120.0° | 120.0° |
| C25 | C28 | H15 | H16 | 120.0° | 120.0° |
| H1 | C2 | C3 | H17 | 0.0° | 0.0° |
| H2 | C17 | C18 | H3 | 0.1° | 0.0° |
| H5 | C21 | H6 | H7 | 120.0° | 120.0° |
| H8 | C26 | H9 | H10 | 120.0° | 120.0° |
| H11 | C27 | H12 | H13 | 120.0° | 120.0° |
| H14 | C28 | H15 | H16 | 120.0° | 120.0° |
| H17 | C3 | C4 | H18 | 0.0° | 0.1° |
| H18 | C4 | C5 | H19 | 0.2° | 0.0° |
