HPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.42Å | |
| C21 | C14 | sing | 1.41Å | 1.42Å | |
| C21 | C20 | doub | 1.39Å | 1.42Å | |
| C14 | C13 | doub | 1.36Å | 1.41Å | |
| C20 | C18 | sing | 1.40Å | 1.40Å | |
| C13 | C12 | sing | 1.48Å | 1.41Å | |
| C13 | N15 | sing | 1.37Å | 1.40Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | N15 | sing | 1.35Å | 1.38Å | |
| C18 | O19 | doub | 1.22Å | 1.24Å | |
| C1 | S2 | sing | 1.81Å | 1.76Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| N15 | O16 | sing | 1.42Å | 1.42Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N5 | sing | 1.40Å | 1.34Å | |
| S2 | O3 | doub | 1.42Å | 1.51Å | |
| S2 | N5 | sing | 1.66Å | 1.62Å | |
| S2 | O4 | doub | 1.42Å | 1.51Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| O16 | H10 | sing | 0.97Å | 0.95Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 120.6° | 120.2° |
| C25 | C26 | C27 | 120.8° | 120.2° |
| C26 | C25 | H14 | 119.7° | 119.9° |
| C25 | C26 | H15 | 119.6° | 119.9° |
| C25 | C24 | C23 | 118.7° | 120.1° |
| C25 | C24 | H13 | 120.7° | 119.9° |
| C24 | C25 | H14 | 119.7° | 119.9° |
| C26 | C27 | C22 | 119.9° | 119.8° |
| C27 | C26 | H15 | 119.6° | 119.9° |
| C26 | C27 | H16 | 120.1° | 120.1° |
| C24 | C23 | C22 | 121.3° | 119.9° |
| C24 | C23 | H12 | 119.4° | 120.1° |
| C23 | C24 | H13 | 120.7° | 119.9° |
| C27 | C22 | C23 | 118.7° | 119.7° |
| C27 | C22 | C21 | 119.9° | 120.1° |
| C22 | C27 | H16 | 120.0° | 120.1° |
| C23 | C22 | C21 | 121.3° | 120.2° |
| C22 | C23 | H12 | 119.4° | 120.0° |
| C22 | C21 | C14 | 121.8° | 120.5° |
| C22 | C21 | C20 | 120.4° | 120.5° |
| C14 | C21 | C20 | 117.8° | 119.0° |
| C21 | C14 | C13 | 120.9° | 119.7° |
| C21 | C14 | H1 | 119.6° | 120.1° |
| C21 | C20 | C18 | 121.0° | 119.3° |
| C21 | C20 | H11 | 119.5° | 120.3° |
| C14 | C13 | C12 | 125.6° | 119.7° |
| C14 | C13 | N15 | 119.2° | 120.6° |
| C13 | C14 | H1 | 119.5° | 120.2° |
| C20 | C18 | N15 | 120.0° | 120.3° |
| C20 | C18 | O19 | 122.6° | 119.9° |
| C18 | C20 | H11 | 119.5° | 120.3° |
| C12 | C13 | N15 | 115.2° | 119.7° |
| C13 | C12 | C11 | 122.6° | 120.1° |
| C13 | C12 | C8 | 118.6° | 120.1° |
| C13 | N15 | C18 | 121.1° | 121.1° |
| C13 | N15 | O16 | 120.9° | 119.5° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C11 | C12 | C8 | 118.3° | 119.8° |
| C12 | C11 | H2 | 119.9° | 120.0° |
| C11 | C10 | C9 | 120.5° | 120.2° |
| C10 | C11 | H2 | 119.9° | 120.0° |
| C11 | C10 | H5 | 119.7° | 119.8° |
| C12 | C8 | C7 | 122.3° | 119.8° |
| C12 | C8 | H3 | 118.8° | 120.1° |
| N15 | C18 | O19 | 117.4° | 119.8° |
| C18 | N15 | O16 | 118.0° | 119.5° |
| C1 | S2 | O3 | 108.4° | 110.5° |
| C1 | S2 | N5 | 109.9° | 104.5° |
| C1 | S2 | O4 | 106.9° | 110.5° |
| S2 | C1 | H6 | 109.5° | 109.5° |
| S2 | C1 | H7 | 109.5° | 109.5° |
| S2 | C1 | H8 | 109.5° | 109.5° |
| C10 | C9 | C7 | 119.6° | 120.2° |
| C10 | C9 | H4 | 120.3° | 119.9° |
| C9 | C10 | H5 | 119.8° | 119.9° |
| N15 | O16 | H10 | 109.5° | 114.0° |
| C8 | C7 | C9 | 119.0° | 120.0° |
| C8 | C7 | N5 | 117.6° | 120.0° |
| C7 | C8 | H3 | 118.9° | 120.1° |
| C9 | C7 | N5 | 123.4° | 120.0° |
| C7 | C9 | H4 | 120.2° | 119.9° |
| C7 | N5 | S2 | 124.0° | 120.0° |
| C7 | N5 | H9 | 105.7° | 120.0° |
| O3 | S2 | N5 | 110.2° | 104.3° |
| O3 | S2 | O4 | 110.4° | 121.0° |
| N5 | S2 | O4 | 110.9° | 104.3° |
| S2 | N5 | H9 | 105.7° | 120.0° |
| H6 | C1 | H7 | 109.4° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H14 | 180.0° | 179.7° |
| C25 | C26 | C27 | H15 | 180.0° | 179.7° |
| C26 | C25 | C24 | C23 | 2.8° | 0.1° |
| C25 | C26 | C27 | C22 | 1.3° | 0.5° |
| C26 | C25 | C24 | H13 | 177.2° | 180.0° |
| C25 | C26 | C27 | H16 | 178.7° | 180.0° |
| C24 | C25 | C26 | C27 | 1.8° | 0.3° |
| C25 | C24 | C23 | H13 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 3.5° | 0.1° |
| C25 | C24 | C23 | H12 | 176.5° | 179.9° |
| C24 | C25 | C26 | H15 | 178.3° | 180.0° |
| C26 | C27 | C22 | H16 | 180.0° | 179.5° |
| C26 | C27 | C22 | C23 | 1.9° | 0.5° |
| C26 | C27 | C22 | C21 | 179.7° | 179.7° |
| C27 | C26 | C25 | H14 | 178.2° | 180.0° |
| C24 | C23 | C22 | C27 | 3.1° | 0.2° |
| C24 | C23 | C22 | H12 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 179.1° | 179.9° |
| C23 | C24 | C25 | H14 | 177.2° | 179.7° |
| C27 | C22 | C23 | C21 | 177.8° | 179.7° |
| C27 | C22 | C21 | C14 | 36.2° | 64.7° |
| C27 | C22 | C21 | C20 | 145.0° | 114.8° |
| C27 | C22 | C23 | H12 | 176.9° | 179.8° |
| C22 | C27 | C26 | H15 | 178.7° | 179.7° |
| C23 | C22 | C21 | C14 | 146.0° | 115.0° |
| C23 | C22 | C21 | C20 | 32.8° | 65.5° |
| C22 | C23 | C24 | H13 | 176.5° | 180.0° |
| C23 | C22 | C27 | H16 | 178.0° | 180.0° |
| C22 | C21 | C14 | C20 | 178.9° | 179.5° |
| C22 | C21 | C14 | C13 | 178.6° | 180.0° |
| C22 | C21 | C20 | C18 | 179.0° | 180.0° |
| C22 | C21 | C14 | H1 | 1.4° | 0.3° |
| C22 | C21 | C20 | H11 | 1.0° | 0.2° |
| C21 | C22 | C23 | H12 | 0.9° | 0.1° |
| C21 | C22 | C27 | H16 | 0.2° | 0.3° |
| C21 | C14 | C13 | H1 | 180.0° | 179.7° |
| C14 | C21 | C20 | C18 | 0.2° | 0.4° |
| C21 | C14 | C13 | C12 | 177.3° | 179.7° |
| C21 | C14 | C13 | N15 | 0.7° | 0.3° |
| C14 | C21 | C20 | H11 | 179.9° | 179.7° |
| C20 | C21 | C14 | C13 | 0.3° | 0.5° |
| C21 | C20 | C18 | H11 | 180.0° | 179.8° |
| C21 | C20 | C18 | N15 | 0.2° | 0.2° |
| C21 | C20 | C18 | O19 | 179.0° | 179.7° |
| C20 | C21 | C14 | H1 | 179.7° | 179.8° |
| C14 | C13 | C12 | N15 | 178.1° | 180.0° |
| C14 | C13 | C12 | C11 | 53.2° | 47.3° |
| C14 | C13 | C12 | C8 | 135.3° | 132.7° |
| C14 | C13 | N15 | C18 | 0.7° | 0.1° |
| C14 | C13 | N15 | O16 | 178.0° | 180.0° |
| C20 | C18 | N15 | C13 | 0.2° | 0.0° |
| C20 | C18 | N15 | O19 | 179.2° | 179.9° |
| C20 | C18 | N15 | O16 | 177.7° | 179.9° |
| C13 | C12 | C11 | C8 | 171.5° | 180.0° |
| C13 | C12 | C11 | C10 | 176.2° | 180.0° |
| C12 | C13 | N15 | C18 | 177.6° | 180.0° |
| C12 | C13 | N15 | O16 | 0.2° | 0.1° |
| C13 | C12 | C8 | C7 | 174.9° | 180.0° |
| C12 | C13 | C14 | H1 | 2.7° | 0.1° |
| C13 | C12 | C11 | H2 | 3.8° | 0.3° |
| C13 | C12 | C8 | H3 | 5.1° | 0.1° |
| N15 | C13 | C12 | C11 | 128.6° | 132.8° |
| N15 | C13 | C12 | C8 | 42.8° | 47.2° |
| C13 | N15 | C18 | O16 | 177.4° | 179.9° |
| C13 | N15 | C18 | O19 | 179.4° | 179.9° |
| N15 | C13 | C14 | H1 | 179.3° | 180.0° |
| C13 | N15 | O16 | H10 | 179.0° | 180.0° |
| C12 | C11 | C10 | H2 | 180.0° | 179.6° |
| C12 | C11 | C10 | C9 | 4.2° | 0.0° |
| C11 | C12 | C8 | C7 | 3.1° | 0.0° |
| C11 | C12 | C8 | H3 | 176.9° | 180.0° |
| C12 | C11 | C10 | H5 | 175.8° | 180.0° |
| C10 | C11 | C12 | C8 | 4.7° | 0.0° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | C7 | 1.8° | 0.0° |
| C11 | C10 | C9 | H4 | 178.2° | 180.0° |
| C12 | C8 | C7 | H3 | 180.0° | 180.0° |
| C12 | C8 | C7 | C9 | 0.7° | 0.0° |
| C12 | C8 | C7 | N5 | 177.7° | 180.0° |
| C8 | C12 | C11 | H2 | 175.3° | 179.7° |
| C18 | N15 | O16 | H10 | 1.6° | 0.1° |
| N15 | C18 | C20 | H11 | 179.8° | 180.0° |
| O19 | C18 | N15 | O16 | 3.1° | 0.0° |
| O19 | C18 | C20 | H11 | 1.0° | 0.1° |
| C1 | S2 | N5 | C7 | 63.7° | 63.5° |
| C1 | S2 | O3 | N5 | 120.3° | 111.8° |
| C1 | S2 | O3 | O4 | 116.8° | 131.4° |
| C1 | S2 | N5 | O4 | 118.0° | 116.1° |
| S2 | C1 | H6 | H7 | 120.0° | 120.0° |
| S2 | C1 | H6 | H8 | 120.0° | 120.0° |
| S2 | C1 | H7 | H8 | 120.0° | 120.1° |
| C1 | S2 | N5 | H9 | 174.3° | 116.5° |
| C10 | C9 | C7 | C8 | 0.1° | 0.0° |
| C10 | C9 | C7 | H4 | 180.0° | 180.0° |
| C10 | C9 | C7 | N5 | 176.9° | 180.0° |
| C9 | C10 | C11 | H2 | 175.8° | 179.6° |
| C8 | C7 | C9 | N5 | 176.8° | 180.0° |
| C8 | C7 | N5 | S2 | 127.6° | 75.0° |
| C8 | C7 | C9 | H4 | 179.9° | 180.0° |
| C8 | C7 | N5 | H9 | 110.4° | 105.0° |
| C9 | C7 | N5 | S2 | 55.5° | 105.0° |
| C9 | C7 | C8 | H3 | 179.2° | 180.0° |
| C7 | C9 | C10 | H5 | 178.2° | 180.0° |
| C9 | C7 | N5 | H9 | 66.4° | 75.0° |
| C7 | N5 | S2 | O3 | 55.7° | 52.6° |
| C7 | N5 | S2 | H9 | 122.0° | 180.0° |
| C7 | N5 | S2 | O4 | 178.3° | 179.5° |
| N5 | C7 | C8 | H3 | 2.2° | 0.0° |
| N5 | C7 | C9 | H4 | 3.1° | 0.0° |
| O3 | S2 | N5 | O4 | 122.6° | 127.9° |
| O3 | S2 | C1 | H6 | 180.0° | 55.9° |
| O3 | S2 | C1 | H7 | 60.0° | 175.8° |
| O3 | S2 | C1 | H8 | 60.0° | 64.2° |
| O3 | S2 | N5 | H9 | 66.3° | 127.4° |
| N5 | S2 | C1 | H6 | 59.5° | 55.8° |
| N5 | S2 | C1 | H7 | 60.5° | 64.1° |
| N5 | S2 | C1 | H8 | 179.5° | 175.8° |
| O4 | S2 | C1 | H6 | 61.0° | 167.5° |
| O4 | S2 | C1 | H7 | 179.1° | 47.5° |
| O4 | S2 | C1 | H8 | 59.0° | 72.5° |
| O4 | S2 | N5 | H9 | 56.3° | 0.5° |
| H2 | C11 | C10 | H5 | 4.2° | 0.3° |
| H4 | C9 | C10 | H5 | 1.8° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H12 | C23 | C24 | H13 | 3.5° | 0.0° |
| H13 | C24 | C25 | H14 | 2.8° | 0.3° |
| H14 | C25 | C26 | H15 | 1.7° | 0.3° |
| H15 | C26 | C27 | H16 | 1.3° | 0.3° |
