JPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | O3 | sing | 1.43Å | 1.45Å | |
| C18 | C14 | sing | 1.53Å | 1.51Å | |
| O3 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | C13 | sing | 1.51Å | 1.58Å | |
| C19 | C13 | sing | 1.39Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.35Å | Aromatic |
| C13 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| C20 | N4 | sing | 1.34Å | 1.37Å | Aromatic |
| C20 | N2 | sing | 1.37Å | 1.32Å | Aromatic |
| N4 | C10 | doub | 1.31Å | 1.35Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.33Å | Aromatic |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| N2 | C12 | sing | 1.37Å | 1.30Å | Aromatic |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| N1 | C9 | sing | 1.47Å | 1.43Å | |
| C10 | C9 | sing | 1.51Å | 1.36Å | |
| C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.39Å | |
| C12 | C11 | doub | 1.37Å | 1.36Å | Aromatic |
| C12 | O2 | sing | 1.35Å | 1.23Å | |
| C21 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.40Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | O3 | 114.1° | 109.4° |
| C17 | C18 | C14 | 107.9° | 109.2° |
| C18 | C17 | H14 | 108.3° | 109.4° |
| C18 | C17 | H15 | 108.3° | 109.5° |
| C17 | C18 | H16 | 109.9° | 109.5° |
| C17 | C18 | H17 | 109.9° | 109.6° |
| C17 | O3 | C16 | 105.9° | 114.1° |
| O3 | C17 | H14 | 108.3° | 109.5° |
| O3 | C17 | H15 | 108.3° | 109.5° |
| C18 | C14 | C15 | 105.1° | 109.0° |
| C18 | C14 | C13 | 116.9° | 109.5° |
| C18 | C14 | H2 | 110.1° | 109.6° |
| C14 | C18 | H16 | 109.8° | 109.5° |
| C14 | C18 | H17 | 109.8° | 109.5° |
| O3 | C16 | C15 | 108.6° | 109.5° |
| O3 | C16 | H12 | 109.7° | 109.4° |
| O3 | C16 | H13 | 109.7° | 109.5° |
| C16 | C15 | C14 | 114.1° | 109.1° |
| C16 | C15 | H10 | 108.3° | 109.5° |
| C16 | C15 | H11 | 108.3° | 109.6° |
| C15 | C16 | H12 | 109.7° | 109.4° |
| C15 | C16 | H13 | 109.7° | 109.5° |
| C15 | C14 | C13 | 104.9° | 109.5° |
| C15 | C14 | H2 | 110.2° | 109.6° |
| C14 | C15 | H10 | 108.3° | 109.5° |
| C14 | C15 | H11 | 108.3° | 109.5° |
| C14 | C13 | C19 | 130.6° | 125.5° |
| C14 | C13 | N3 | 121.5° | 125.5° |
| C13 | C14 | H2 | 109.2° | 109.5° |
| C13 | C19 | C20 | 109.2° | 107.6° |
| C19 | C13 | N3 | 107.9° | 109.0° |
| C13 | C19 | H18 | 125.4° | 126.2° |
| C19 | C20 | N4 | 135.5° | 132.6° |
| C19 | C20 | N2 | 104.7° | 106.8° |
| C20 | C19 | H18 | 125.4° | 126.1° |
| C13 | N3 | N2 | 107.1° | 108.8° |
| N4 | C20 | N2 | 119.8° | 120.6° |
| C20 | N4 | C10 | 119.0° | 120.9° |
| C20 | N2 | N3 | 111.1° | 107.7° |
| C20 | N2 | C12 | 123.8° | 119.7° |
| N4 | C10 | C9 | 130.5° | 119.8° |
| N4 | C10 | C11 | 118.6° | 120.3° |
| N3 | N2 | C12 | 125.2° | 132.6° |
| O1 | C8 | N1 | 122.4° | 120.0° |
| O1 | C8 | C7 | 119.7° | 120.0° |
| N2 | C12 | C11 | 117.7° | 119.0° |
| N2 | C12 | O2 | 122.7° | 120.5° |
| C8 | N1 | C9 | 119.1° | 120.0° |
| N1 | C8 | C7 | 117.9° | 120.0° |
| C8 | N1 | H23 | 120.4° | 120.0° |
| N1 | C9 | C10 | 117.6° | 109.5° |
| N1 | C9 | H8 | 107.4° | 109.5° |
| N1 | C9 | H5 | 107.4° | 109.4° |
| C9 | N1 | H23 | 120.4° | 120.0° |
| C9 | C10 | C11 | 110.7° | 119.8° |
| C10 | C9 | H8 | 107.4° | 109.5° |
| C10 | C9 | H5 | 107.4° | 109.5° |
| C10 | C11 | C12 | 121.2° | 119.4° |
| C10 | C11 | H4 | 119.4° | 120.3° |
| C8 | C7 | C6 | 105.4° | 109.4° |
| C8 | C7 | H6 | 110.5° | 109.5° |
| C8 | C7 | H7 | 110.5° | 109.5° |
| C1 | C2 | C21 | 122.4° | 120.0° |
| C1 | C2 | C3 | 118.3° | 120.0° |
| C2 | C1 | H20 | 109.5° | 109.4° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C11 | C12 | O2 | 119.6° | 120.5° |
| C12 | C11 | H4 | 119.4° | 120.3° |
| C12 | O2 | H24 | 109.5° | 114.1° |
| C2 | C21 | C6 | 121.1° | 120.0° |
| C21 | C2 | C3 | 119.3° | 120.0° |
| C2 | C21 | H19 | 119.4° | 120.0° |
| C21 | C6 | C7 | 123.4° | 120.0° |
| C21 | C6 | C5 | 118.3° | 120.0° |
| C6 | C21 | H19 | 119.4° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H9 | 119.8° | 120.0° |
| C7 | C6 | C5 | 118.3° | 120.0° |
| C6 | C7 | H6 | 110.5° | 109.5° |
| C6 | C7 | H7 | 110.5° | 109.5° |
| C6 | C5 | C4 | 121.1° | 120.0° |
| C6 | C5 | H3 | 119.5° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| C4 | C3 | H9 | 119.8° | 120.0° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C4 | C5 | H3 | 119.5° | 120.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C9 | H5 | 109.5° | 109.4° |
| H10 | C15 | H11 | 109.4° | 109.6° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.6° |
| H20 | C1 | H21 | 109.5° | 109.5° |
| H20 | C1 | H22 | 109.5° | 109.5° |
| H21 | C1 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | O3 | H14 | 120.7° | 119.9° |
| C18 | C17 | O3 | H15 | 120.7° | 119.9° |
| C17 | C18 | C14 | H16 | 119.8° | 119.9° |
| C17 | C18 | C14 | H17 | 119.8° | 120.0° |
| C18 | C17 | O3 | C16 | 44.1° | 61.2° |
| C17 | C18 | C14 | C15 | 63.9° | 57.0° |
| C17 | C18 | C14 | C13 | 179.7° | 176.8° |
| C17 | C18 | C14 | H2 | 54.8° | 62.9° |
| C18 | C17 | H14 | H15 | 117.8° | 120.0° |
| C17 | C18 | H16 | H17 | 120.7° | 120.2° |
| O3 | C17 | C18 | C14 | 23.6° | 57.6° |
| C17 | O3 | C16 | C15 | 71.3° | 61.2° |
| C17 | O3 | C16 | H12 | 168.9° | 178.9° |
| C17 | O3 | C16 | H13 | 48.6° | 58.9° |
| O3 | C17 | H14 | H15 | 117.9° | 120.1° |
| O3 | C17 | C18 | H16 | 96.1° | 177.5° |
| O3 | C17 | C18 | H17 | 143.4° | 62.3° |
| C18 | C14 | C15 | C16 | 38.7° | 57.0° |
| C18 | C14 | C15 | C13 | 123.9° | 119.8° |
| C18 | C14 | C15 | H2 | 118.7° | 120.0° |
| C18 | C14 | C13 | H2 | 125.9° | 120.3° |
| C18 | C14 | C13 | C19 | 26.8° | 34.5° |
| C18 | C14 | C13 | N3 | 157.2° | 145.5° |
| C18 | C14 | C15 | H10 | 159.4° | 62.9° |
| C18 | C14 | C15 | H11 | 82.0° | 176.9° |
| C14 | C18 | C17 | H14 | 97.1° | 177.6° |
| C14 | C18 | C17 | H15 | 144.3° | 62.3° |
| C14 | C18 | H16 | H17 | 120.7° | 120.1° |
| O3 | C16 | C15 | H12 | 119.9° | 119.9° |
| O3 | C16 | C15 | H13 | 119.8° | 120.1° |
| O3 | C16 | C15 | C14 | 28.3° | 57.7° |
| O3 | C16 | C15 | H10 | 92.4° | 62.2° |
| O3 | C16 | C15 | H11 | 149.0° | 177.6° |
| O3 | C16 | H12 | H13 | 120.4° | 120.0° |
| C16 | O3 | C17 | H14 | 164.8° | 178.9° |
| C16 | O3 | C17 | H15 | 76.6° | 58.8° |
| C16 | C15 | C14 | H10 | 120.7° | 119.9° |
| C16 | C15 | C14 | H11 | 120.7° | 119.9° |
| C16 | C15 | C14 | C13 | 162.6° | 176.8° |
| C16 | C15 | C14 | H2 | 79.9° | 63.0° |
| C16 | C15 | H10 | H11 | 117.9° | 120.2° |
| C15 | C16 | H12 | H13 | 120.4° | 120.0° |
| C15 | C14 | C13 | H2 | 118.2° | 120.2° |
| C15 | C14 | C13 | C19 | 89.1° | 85.0° |
| C15 | C14 | C13 | N3 | 86.9° | 95.0° |
| C14 | C15 | H10 | H11 | 117.9° | 120.2° |
| C14 | C15 | C16 | H12 | 148.2° | 177.6° |
| C14 | C15 | C16 | H13 | 91.5° | 62.4° |
| C15 | C14 | C18 | H16 | 55.9° | 176.9° |
| C15 | C14 | C18 | H17 | 176.3° | 62.9° |
| C14 | C13 | C19 | N3 | 176.4° | 180.0° |
| C14 | C13 | C19 | C20 | 178.0° | 180.0° |
| C14 | C13 | N3 | N2 | 178.4° | 180.0° |
| C13 | C14 | C15 | H10 | 76.7° | 57.0° |
| C13 | C14 | C15 | H11 | 41.9° | 63.2° |
| C13 | C14 | C18 | H16 | 59.9° | 63.3° |
| C13 | C14 | C18 | H17 | 60.5° | 56.9° |
| C14 | C13 | C19 | H18 | 2.0° | 0.0° |
| C13 | C19 | C20 | H18 | 180.0° | 180.0° |
| C13 | C19 | C20 | N4 | 179.3° | 179.7° |
| C13 | C19 | C20 | N2 | 0.9° | 0.0° |
| C19 | C13 | N3 | N2 | 1.6° | 0.0° |
| C19 | C13 | C14 | H2 | 152.8° | 154.8° |
| C20 | C19 | C13 | N3 | 1.6° | 0.0° |
| C19 | C20 | N4 | N2 | 179.8° | 179.6° |
| C19 | C20 | N4 | C10 | 179.9° | 180.0° |
| C19 | C20 | N2 | N3 | 0.1° | 0.0° |
| C19 | C20 | N2 | C12 | 179.5° | 180.0° |
| C13 | N3 | N2 | C20 | 1.0° | 0.1° |
| C13 | N3 | N2 | C12 | 179.5° | 180.0° |
| N3 | C13 | C14 | H2 | 31.2° | 25.2° |
| N3 | C13 | C19 | H18 | 178.4° | 180.0° |
| N4 | C20 | N2 | N3 | 179.8° | 179.7° |
| N4 | C20 | N2 | C12 | 0.3° | 0.3° |
| C20 | N4 | C10 | C9 | 175.3° | 179.9° |
| C20 | N4 | C10 | C11 | 1.4° | 0.0° |
| N4 | C20 | C19 | H18 | 0.7° | 0.3° |
| N2 | C20 | N4 | C10 | 0.2° | 0.3° |
| C20 | N2 | N3 | C12 | 179.4° | 179.9° |
| C20 | N2 | C12 | C11 | 0.5° | 0.0° |
| C20 | N2 | C12 | O2 | 179.7° | 180.0° |
| N2 | C20 | C19 | H18 | 179.1° | 180.0° |
| N4 | C10 | C9 | N1 | 27.2° | 0.0° |
| N4 | C10 | C9 | C11 | 174.3° | 180.0° |
| N4 | C10 | C11 | C12 | 2.2° | 0.3° |
| N4 | C10 | C11 | H4 | 177.8° | 180.0° |
| N4 | C10 | C9 | H8 | 93.9° | 120.0° |
| N4 | C10 | C9 | H5 | 148.4° | 120.0° |
| N3 | N2 | C12 | C11 | 178.9° | 179.9° |
| N3 | N2 | C12 | O2 | 0.4° | 0.1° |
| O1 | C8 | N1 | C7 | 179.0° | 180.0° |
| O1 | C8 | N1 | C9 | 176.2° | 0.0° |
| O1 | C8 | C7 | C6 | 9.9° | 0.0° |
| O1 | C8 | C7 | H6 | 129.3° | 119.9° |
| O1 | C8 | C7 | H7 | 109.5° | 120.0° |
| O1 | C8 | N1 | H23 | 3.8° | 179.9° |
| N2 | C12 | C11 | C10 | 1.8° | 0.3° |
| N2 | C12 | C11 | O2 | 179.3° | 180.0° |
| N2 | C12 | C11 | H4 | 178.2° | 180.0° |
| N2 | C12 | O2 | H24 | 180.0° | 180.0° |
| C8 | N1 | C9 | H23 | 180.0° | 179.9° |
| C8 | N1 | C9 | C10 | 168.3° | 180.0° |
| N1 | C8 | C7 | C6 | 171.1° | 180.0° |
| N1 | C8 | C7 | H6 | 51.7° | 60.1° |
| N1 | C8 | C7 | H7 | 69.6° | 60.0° |
| C8 | N1 | C9 | H8 | 47.2° | 59.9° |
| C8 | N1 | C9 | H5 | 70.5° | 60.0° |
| N1 | C9 | C10 | H8 | 121.1° | 120.0° |
| N1 | C9 | C10 | H5 | 121.2° | 119.9° |
| N1 | C9 | C10 | C11 | 158.5° | 180.0° |
| C9 | N1 | C8 | C7 | 4.8° | 180.0° |
| N1 | C9 | H8 | H5 | 116.3° | 119.9° |
| C9 | C10 | C11 | C12 | 177.3° | 179.7° |
| C9 | C10 | C11 | H4 | 2.7° | 0.1° |
| C10 | C9 | H8 | H5 | 116.3° | 120.0° |
| C10 | C9 | N1 | H23 | 11.7° | 0.1° |
| C10 | C11 | C12 | H4 | 180.0° | 179.7° |
| C10 | C11 | C12 | O2 | 179.0° | 179.7° |
| C11 | C10 | C9 | H8 | 80.3° | 60.0° |
| C11 | C10 | C9 | H5 | 37.4° | 60.0° |
| C8 | C7 | C6 | C21 | 60.4° | 90.0° |
| C8 | C7 | C6 | H6 | 119.3° | 120.0° |
| C8 | C7 | C6 | H7 | 119.3° | 120.0° |
| C8 | C7 | C6 | C5 | 121.1° | 90.0° |
| C8 | C7 | H6 | H7 | 121.8° | 120.0° |
| C7 | C8 | N1 | H23 | 175.2° | 0.1° |
| C1 | C2 | C21 | C3 | 179.3° | 179.8° |
| C1 | C2 | C21 | C6 | 179.2° | 180.0° |
| C1 | C2 | C3 | C4 | 179.4° | 179.8° |
| C1 | C2 | C3 | H9 | 0.6° | 0.2° |
| C1 | C2 | C21 | H19 | 0.8° | 0.3° |
| C2 | C1 | H20 | H21 | 120.0° | 120.0° |
| C2 | C1 | H20 | H22 | 120.0° | 120.0° |
| C2 | C1 | H21 | H22 | 120.0° | 120.0° |
| C11 | C12 | O2 | H24 | 0.8° | 0.0° |
| O2 | C12 | C11 | H4 | 1.0° | 0.0° |
| C2 | C21 | C6 | H19 | 180.0° | 179.7° |
| C2 | C21 | C6 | C7 | 179.5° | 179.7° |
| C2 | C21 | C6 | C5 | 2.0° | 0.2° |
| C21 | C2 | C3 | C4 | 0.0° | 0.0° |
| C21 | C2 | C3 | H9 | 180.0° | 179.9° |
| C21 | C2 | C1 | H20 | 90.4° | 90.0° |
| C21 | C2 | C1 | H21 | 149.6° | 150.0° |
| C21 | C2 | C1 | H22 | 29.6° | 30.0° |
| C6 | C21 | C2 | C3 | 1.5° | 0.2° |
| C21 | C6 | C7 | C5 | 178.5° | 179.9° |
| C21 | C6 | C5 | C4 | 1.1° | 0.1° |
| C21 | C6 | C5 | H3 | 178.9° | 180.0° |
| C21 | C6 | C7 | H6 | 179.7° | 30.0° |
| C21 | C6 | C7 | H7 | 58.9° | 150.0° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.3° |
| C2 | C3 | C4 | H1 | 179.1° | 180.0° |
| C3 | C2 | C21 | H19 | 178.6° | 180.0° |
| C3 | C2 | C1 | H20 | 90.3° | 90.3° |
| C3 | C2 | C1 | H21 | 29.7° | 29.8° |
| C3 | C2 | C1 | H22 | 149.7° | 149.8° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C7 | C6 | C5 | H3 | 0.3° | 0.0° |
| C6 | C7 | H6 | H7 | 121.9° | 120.0° |
| C7 | C6 | C21 | H19 | 0.5° | 0.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.7° | 179.9° |
| C5 | C6 | C7 | H6 | 1.7° | 150.0° |
| C5 | C6 | C7 | H7 | 119.6° | 30.0° |
| C5 | C6 | C21 | H19 | 178.1° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | H3 | 179.7° | 179.7° |
| C5 | C4 | C3 | H9 | 179.1° | 179.8° |
| H1 | C4 | C5 | H3 | 0.3° | 0.0° |
| H1 | C4 | C3 | H9 | 0.9° | 0.0° |
| H2 | C14 | C15 | H10 | 40.8° | 177.2° |
| H2 | C14 | C15 | H11 | 159.4° | 56.9° |
| H2 | C14 | C18 | H16 | 174.6° | 57.0° |
| H2 | C14 | C18 | H17 | 64.9° | 177.1° |
| H8 | C9 | N1 | H23 | 132.8° | 120.0° |
| H10 | C15 | C16 | H12 | 27.5° | 57.7° |
| H10 | C15 | C16 | H13 | 147.8° | 177.7° |
| H11 | C15 | C16 | H12 | 91.1° | 62.5° |
| H11 | C15 | C16 | H13 | 29.2° | 57.5° |
| H14 | C17 | C18 | H16 | 143.1° | 62.5° |
| H14 | C17 | C18 | H17 | 22.6° | 57.7° |
| H15 | C17 | C18 | H16 | 24.6° | 57.5° |
| H15 | C17 | C18 | H17 | 96.0° | 177.7° |
| H20 | C1 | H21 | H22 | 120.0° | 120.0° |
| H5 | C9 | N1 | H23 | 109.5° | 120.1° |
