HPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.22Å | 1.24Å | |
| O18 | N17 | sing | 1.42Å | 1.41Å | |
| C20 | N17 | sing | 1.35Å | 1.38Å | |
| C20 | C22 | sing | 1.40Å | 1.41Å | |
| N17 | C15 | sing | 1.37Å | 1.42Å | |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | doub | 1.39Å | 1.42Å | |
| C3 | O2 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.48Å | 1.40Å | |
| C15 | C16 | doub | 1.36Å | 1.40Å | |
| C23 | C16 | sing | 1.41Å | 1.41Å | |
| C23 | C24 | sing | 1.48Å | 1.42Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | N12 | sing | 1.31Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C14 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| N12 | C11 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | N6 | sing | 1.37Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.34Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| N6 | C5 | sing | 1.47Å | 1.49Å | |
| N6 | C7 | sing | 1.37Å | 1.34Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.34Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| O18 | H15 | sing | 0.97Å | 0.95Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | N17 | 116.7° | 119.8° |
| O21 | C20 | C22 | 123.1° | 119.9° |
| O18 | N17 | C20 | 117.8° | 119.5° |
| O18 | N17 | C15 | 121.6° | 119.5° |
| N17 | O18 | H15 | 109.5° | 114.0° |
| N17 | C20 | C22 | 120.2° | 120.3° |
| C20 | N17 | C15 | 120.6° | 121.0° |
| C20 | C22 | C23 | 120.3° | 119.3° |
| C20 | C22 | H16 | 119.8° | 120.3° |
| N17 | C15 | C14 | 118.8° | 119.7° |
| N17 | C15 | C16 | 119.0° | 120.7° |
| C1 | O2 | C3 | 109.7° | 114.0° |
| O2 | C1 | H11 | 109.5° | 109.5° |
| O2 | C1 | H12 | 109.5° | 109.5° |
| O2 | C1 | H13 | 109.5° | 109.5° |
| C22 | C23 | C16 | 118.6° | 119.0° |
| C22 | C23 | C24 | 121.6° | 120.5° |
| C23 | C22 | H16 | 119.8° | 120.3° |
| O2 | C3 | C4 | 109.6° | 109.5° |
| O2 | C3 | H9 | 109.5° | 109.4° |
| O2 | C3 | H10 | 109.4° | 109.4° |
| C3 | C4 | C5 | 113.5° | 109.4° |
| C3 | C4 | H1 | 108.4° | 109.5° |
| C3 | C4 | H2 | 108.5° | 109.4° |
| C4 | C3 | H9 | 109.4° | 109.5° |
| C4 | C3 | H10 | 109.4° | 109.5° |
| C14 | C15 | C16 | 122.3° | 119.7° |
| C15 | C14 | C13 | 119.0° | 120.4° |
| C15 | C14 | C10 | 122.1° | 120.5° |
| C15 | C16 | C23 | 121.2° | 119.7° |
| C15 | C16 | H14 | 119.4° | 120.2° |
| C16 | C23 | C24 | 119.8° | 120.5° |
| C23 | C16 | H14 | 119.4° | 120.2° |
| C23 | C24 | C29 | 120.5° | 120.1° |
| C23 | C24 | C25 | 121.3° | 120.1° |
| C14 | C13 | N12 | 122.6° | 121.4° |
| C13 | C14 | C10 | 118.6° | 119.1° |
| C14 | C13 | H8 | 118.7° | 119.3° |
| C13 | N12 | C11 | 119.9° | 121.9° |
| N12 | C13 | H8 | 118.7° | 119.3° |
| C4 | C5 | N6 | 112.7° | 109.5° |
| C5 | C4 | H1 | 108.4° | 109.5° |
| C5 | C4 | H2 | 108.4° | 109.5° |
| C4 | C5 | H3 | 108.6° | 109.5° |
| C4 | C5 | H4 | 108.7° | 109.5° |
| C14 | C10 | C9 | 118.1° | 117.9° |
| C14 | C10 | H7 | 121.0° | 121.0° |
| N12 | C11 | C9 | 121.2° | 120.1° |
| N12 | C11 | N6 | 132.2° | 133.0° |
| C10 | C9 | C11 | 119.5° | 119.7° |
| C10 | C9 | C8 | 133.3° | 134.1° |
| C9 | C10 | H7 | 120.9° | 121.0° |
| C24 | C29 | C28 | 121.0° | 119.8° |
| C29 | C24 | C25 | 118.2° | 119.8° |
| C24 | C29 | H21 | 119.5° | 120.1° |
| C29 | C28 | C27 | 119.6° | 120.2° |
| C29 | C28 | H20 | 120.2° | 119.9° |
| C28 | C29 | H21 | 119.5° | 120.1° |
| C24 | C25 | C26 | 121.2° | 119.8° |
| C24 | C25 | H17 | 119.4° | 120.1° |
| C9 | C11 | N6 | 106.6° | 107.0° |
| C11 | C9 | C8 | 107.1° | 106.2° |
| C11 | N6 | C5 | 125.3° | 124.9° |
| C11 | N6 | C7 | 109.3° | 110.1° |
| C9 | C8 | C7 | 108.5° | 106.8° |
| C9 | C8 | H6 | 125.8° | 126.6° |
| C28 | C27 | C26 | 120.5° | 120.2° |
| C28 | C27 | H19 | 119.7° | 119.8° |
| C27 | C28 | H20 | 120.2° | 119.9° |
| C5 | N6 | C7 | 125.3° | 125.0° |
| N6 | C5 | H3 | 108.7° | 109.5° |
| N6 | C5 | H4 | 108.6° | 109.4° |
| N6 | C7 | C8 | 108.5° | 110.0° |
| N6 | C7 | H5 | 125.8° | 125.0° |
| C8 | C7 | H5 | 125.8° | 125.0° |
| C7 | C8 | H6 | 125.8° | 126.6° |
| C25 | C26 | C27 | 119.4° | 120.2° |
| C26 | C25 | H17 | 119.4° | 120.1° |
| C25 | C26 | H18 | 120.3° | 119.9° |
| C27 | C26 | H18 | 120.3° | 119.9° |
| C26 | C27 | H19 | 119.7° | 119.9° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | N17 | O18 | 1.6° | 0.1° |
| O21 | C20 | N17 | C22 | 177.9° | 180.0° |
| O21 | C20 | N17 | C15 | 178.5° | 180.0° |
| O21 | C20 | C22 | C23 | 178.5° | 179.7° |
| O21 | C20 | C22 | H16 | 1.4° | 0.0° |
| O18 | N17 | C20 | C15 | 179.9° | 179.9° |
| O18 | N17 | C20 | C22 | 176.3° | 179.9° |
| O18 | N17 | C15 | C14 | 1.8° | 0.1° |
| O18 | N17 | C15 | C16 | 178.2° | 179.8° |
| N17 | C20 | C22 | C23 | 3.7° | 0.3° |
| C20 | N17 | C15 | C14 | 178.3° | 180.0° |
| C20 | N17 | C15 | C16 | 1.7° | 0.3° |
| C20 | N17 | O18 | H15 | 0.8° | 0.0° |
| N17 | C20 | C22 | H16 | 176.3° | 180.0° |
| C22 | C20 | N17 | C15 | 3.6° | 0.0° |
| C20 | C22 | C23 | H16 | 180.0° | 179.7° |
| C20 | C22 | C23 | C16 | 2.0° | 0.2° |
| C20 | C22 | C23 | C24 | 178.6° | 180.0° |
| N17 | C15 | C14 | C16 | 180.0° | 179.7° |
| N17 | C15 | C16 | C23 | 0.0° | 0.3° |
| N17 | C15 | C14 | C13 | 46.3° | 132.2° |
| N17 | C15 | C14 | C10 | 127.4° | 47.6° |
| N17 | C15 | C16 | H14 | 180.0° | 179.8° |
| C15 | N17 | O18 | H15 | 179.3° | 180.0° |
| C1 | O2 | C3 | C4 | 177.2° | 180.0° |
| C1 | O2 | C3 | H9 | 62.8° | 59.9° |
| C1 | O2 | C3 | H10 | 57.2° | 60.0° |
| O2 | C1 | H11 | H12 | 120.0° | 120.0° |
| O2 | C1 | H11 | H13 | 120.0° | 120.0° |
| O2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C22 | C23 | C16 | C15 | 0.2° | 0.0° |
| C22 | C23 | C16 | C24 | 179.4° | 179.8° |
| C22 | C23 | C24 | C29 | 31.6° | 115.3° |
| C22 | C23 | C24 | C25 | 149.4° | 65.1° |
| C22 | C23 | C16 | H14 | 179.8° | 179.9° |
| O2 | C3 | C4 | H9 | 120.0° | 120.0° |
| O2 | C3 | C4 | H10 | 120.0° | 120.0° |
| O2 | C3 | C4 | C5 | 74.8° | 180.0° |
| O2 | C3 | C4 | H1 | 45.8° | 60.0° |
| O2 | C3 | C4 | H2 | 164.6° | 60.1° |
| O2 | C3 | H9 | H10 | 119.9° | 119.9° |
| C3 | O2 | C1 | H11 | 180.0° | 180.0° |
| C3 | O2 | C1 | H12 | 60.0° | 60.0° |
| C3 | O2 | C1 | H13 | 60.0° | 60.0° |
| C3 | C4 | C5 | H1 | 120.6° | 120.1° |
| C3 | C4 | C5 | H2 | 120.6° | 119.9° |
| C3 | C4 | C5 | N6 | 48.9° | 179.9° |
| C3 | C4 | H1 | H2 | 118.2° | 120.0° |
| C3 | C4 | C5 | H3 | 71.6° | 60.0° |
| C3 | C4 | C5 | H4 | 169.4° | 60.0° |
| C4 | C3 | H9 | H10 | 120.0° | 120.0° |
| C14 | C15 | C16 | C23 | 180.0° | 180.0° |
| C15 | C14 | C13 | C10 | 173.9° | 179.8° |
| C15 | C14 | C13 | N12 | 178.2° | 179.7° |
| C15 | C14 | C10 | C9 | 176.9° | 179.8° |
| C15 | C14 | C10 | H7 | 3.0° | 0.3° |
| C15 | C14 | C13 | H8 | 1.8° | 0.1° |
| C14 | C15 | C16 | H14 | 0.0° | 0.1° |
| C15 | C16 | C23 | H14 | 180.0° | 179.9° |
| C15 | C16 | C23 | C24 | 179.6° | 179.8° |
| C16 | C15 | C14 | C13 | 133.7° | 47.5° |
| C16 | C15 | C14 | C10 | 52.6° | 132.7° |
| C16 | C23 | C24 | C29 | 147.8° | 64.9° |
| C16 | C23 | C24 | C25 | 31.2° | 114.7° |
| C16 | C23 | C22 | H16 | 178.0° | 180.0° |
| C23 | C24 | C29 | C25 | 179.1° | 179.7° |
| C23 | C24 | C29 | C28 | 177.7° | 179.7° |
| C23 | C24 | C25 | C26 | 178.8° | 179.9° |
| C24 | C23 | C16 | H14 | 0.4° | 0.1° |
| C24 | C23 | C22 | H16 | 1.4° | 0.2° |
| C23 | C24 | C25 | H17 | 1.2° | 0.1° |
| C23 | C24 | C29 | H21 | 2.3° | 0.0° |
| C14 | C13 | N12 | H8 | 180.0° | 179.9° |
| C14 | C13 | N12 | C11 | 1.8° | 0.0° |
| C13 | C14 | C10 | C9 | 3.3° | 0.0° |
| C13 | C14 | C10 | H7 | 176.7° | 179.9° |
| N12 | C13 | C14 | C10 | 4.3° | 0.1° |
| C13 | N12 | C11 | C9 | 1.7° | 0.0° |
| C13 | N12 | C11 | N6 | 178.3° | 180.0° |
| C4 | C5 | N6 | C11 | 69.8° | 85.0° |
| C4 | C5 | N6 | H3 | 120.5° | 120.1° |
| C4 | C5 | N6 | H4 | 120.5° | 120.0° |
| C4 | C5 | N6 | C7 | 112.9° | 95.0° |
| C5 | C4 | H1 | H2 | 118.1° | 120.0° |
| C4 | C5 | H3 | H4 | 118.5° | 120.0° |
| C5 | C4 | C3 | H9 | 165.2° | 60.0° |
| C5 | C4 | C3 | H10 | 45.2° | 60.0° |
| C14 | C10 | C9 | H7 | 180.0° | 179.9° |
| C14 | C10 | C9 | C11 | 0.0° | 0.0° |
| C14 | C10 | C9 | C8 | 176.9° | 180.0° |
| C10 | C14 | C13 | H8 | 175.7° | 179.9° |
| N12 | C11 | C9 | C10 | 2.5° | 0.1° |
| N12 | C11 | C9 | N6 | 177.4° | 180.0° |
| N12 | C11 | C9 | C8 | 179.8° | 180.0° |
| N12 | C11 | N6 | C5 | 2.5° | 0.0° |
| N12 | C11 | N6 | C7 | 179.9° | 180.0° |
| C11 | N12 | C13 | H8 | 178.2° | 179.9° |
| C10 | C9 | C11 | C8 | 177.7° | 180.0° |
| C10 | C9 | C11 | N6 | 179.9° | 180.0° |
| C10 | C9 | C8 | C7 | 178.2° | 179.9° |
| C10 | C9 | C8 | H6 | 1.8° | 0.0° |
| C24 | C29 | C28 | H21 | 180.0° | 179.7° |
| C24 | C29 | C28 | C27 | 3.0° | 0.6° |
| C29 | C24 | C25 | C26 | 2.1° | 0.3° |
| C29 | C24 | C25 | H17 | 177.9° | 179.8° |
| C24 | C29 | C28 | H20 | 177.0° | 179.6° |
| C28 | C29 | C24 | C25 | 3.2° | 0.6° |
| C29 | C28 | C27 | H20 | 180.0° | 179.7° |
| C29 | C28 | C27 | C26 | 1.6° | 0.3° |
| C29 | C28 | C27 | H19 | 178.3° | 179.7° |
| C24 | C25 | C26 | H17 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.8° | 0.0° |
| C24 | C25 | C26 | H18 | 179.2° | 180.0° |
| C25 | C24 | C29 | H21 | 176.7° | 179.7° |
| C9 | C11 | N6 | C5 | 179.4° | 180.0° |
| C9 | C11 | N6 | C7 | 2.9° | 0.0° |
| C11 | C9 | C8 | C7 | 1.0° | 0.0° |
| C11 | C9 | C8 | H6 | 179.0° | 180.0° |
| C11 | C9 | C10 | H7 | 179.9° | 180.0° |
| N6 | C11 | C9 | C8 | 2.4° | 0.0° |
| C11 | N6 | C5 | C7 | 177.3° | 180.0° |
| C11 | N6 | C7 | C8 | 2.4° | 0.0° |
| C11 | N6 | C5 | H3 | 169.8° | 35.0° |
| C11 | N6 | C5 | H4 | 50.7° | 155.0° |
| C11 | N6 | C7 | H5 | 177.6° | 179.9° |
| C9 | C8 | C7 | N6 | 0.8° | 0.0° |
| C9 | C8 | C7 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | H5 | 179.2° | 179.9° |
| C8 | C9 | C10 | H7 | 3.1° | 0.1° |
| C28 | C27 | C26 | C25 | 0.6° | 0.0° |
| C28 | C27 | C26 | H19 | 180.0° | 180.0° |
| C28 | C27 | C26 | H18 | 179.5° | 180.0° |
| C27 | C28 | C29 | H21 | 177.0° | 179.7° |
| C5 | N6 | C7 | C8 | 180.0° | 180.0° |
| N6 | C5 | C4 | H1 | 169.4° | 60.0° |
| N6 | C5 | C4 | H2 | 71.8° | 60.0° |
| N6 | C5 | H3 | H4 | 118.5° | 119.9° |
| C5 | N6 | C7 | H5 | 0.0° | 0.1° |
| N6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | N6 | C5 | H3 | 7.5° | 144.9° |
| C7 | N6 | C5 | H4 | 126.6° | 25.0° |
| N6 | C7 | C8 | H6 | 179.2° | 180.0° |
| C25 | C26 | C27 | H18 | 180.0° | 179.9° |
| C25 | C26 | C27 | H19 | 179.4° | 180.0° |
| C27 | C26 | C25 | H17 | 179.2° | 179.9° |
| C26 | C27 | C28 | H20 | 178.3° | 180.0° |
| H1 | C4 | C5 | H3 | 48.9° | 60.0° |
| H1 | C4 | C5 | H4 | 70.1° | 180.0° |
| H1 | C4 | C3 | H9 | 74.2° | 180.0° |
| H1 | C4 | C3 | H10 | 165.8° | 60.0° |
| H2 | C4 | C5 | H3 | 167.7° | 179.9° |
| H2 | C4 | C5 | H4 | 48.7° | 59.9° |
| H2 | C4 | C3 | H9 | 44.6° | 59.9° |
| H2 | C4 | C3 | H10 | 75.4° | 180.0° |
| H5 | C7 | C8 | H6 | 0.8° | 0.1° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H17 | C25 | C26 | H18 | 0.8° | 0.0° |
| H18 | C26 | C27 | H19 | 0.5° | 0.1° |
| H19 | C27 | C28 | H20 | 1.7° | 0.0° |
| H20 | C28 | C29 | H21 | 3.1° | 0.1° |
