JGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.35Å | 1.34Å | Aromatic |
| C23 | O4 | sing | 1.34Å | 1.34Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.33Å | Aromatic |
| O4 | C22 | sing | 1.35Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C25 | C22 | doub | 1.36Å | 1.33Å | Aromatic |
| C22 | C21 | sing | 1.47Å | 1.34Å | |
| C9 | O2 | sing | 1.43Å | 1.43Å | |
| O5 | C21 | doub | 1.22Å | 1.23Å | |
| C21 | N3 | sing | 1.35Å | 1.35Å | |
| O2 | C1 | sing | 1.36Å | 1.36Å | |
| N3 | C15 | sing | 1.40Å | 1.34Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C11 | sing | 1.48Å | 1.41Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.41Å | |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.48Å | 1.35Å | |
| C19 | C17 | doub | 1.37Å | 1.33Å | Aromatic |
| C19 | O3 | sing | 1.34Å | 1.35Å | Aromatic |
| O1 | C7 | doub | 1.21Å | 1.24Å | |
| C17 | C18 | sing | 1.47Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.56Å | |
| O3 | N1 | sing | 1.21Å | 1.39Å | Aromatic |
| C18 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C18 | N2 | sing | 1.39Å | 1.35Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | O4 | 108.8° | 108.8° |
| C23 | C24 | C25 | 108.7° | 107.1° |
| C24 | C23 | H13 | 125.6° | 125.6° |
| C23 | C24 | H14 | 125.6° | 126.4° |
| C23 | O4 | C22 | 106.1° | 109.4° |
| O4 | C23 | H13 | 125.6° | 125.7° |
| C24 | C25 | C22 | 107.9° | 106.7° |
| C25 | C24 | H14 | 125.6° | 126.5° |
| C24 | C25 | H15 | 126.0° | 126.7° |
| O4 | C22 | C25 | 108.4° | 108.0° |
| O4 | C22 | C21 | 121.4° | 126.0° |
| C10 | C9 | O2 | 108.0° | 109.5° |
| C9 | C10 | H4 | 109.5° | 109.5° |
| C9 | C10 | H5 | 109.4° | 109.5° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| C10 | C9 | H19 | 109.8° | 109.5° |
| C10 | C9 | H20 | 109.8° | 109.5° |
| C25 | C22 | C21 | 130.2° | 126.0° |
| C22 | C25 | H15 | 126.0° | 126.6° |
| C22 | C21 | O5 | 117.4° | 120.0° |
| C22 | C21 | N3 | 123.3° | 120.0° |
| C9 | O2 | C1 | 110.6° | 117.0° |
| O2 | C9 | H19 | 109.8° | 109.5° |
| O2 | C9 | H20 | 109.8° | 109.5° |
| O5 | C21 | N3 | 118.2° | 120.0° |
| C21 | N3 | C15 | 134.8° | 120.0° |
| C21 | N3 | H23 | 112.6° | 120.0° |
| O2 | C1 | C6 | 122.7° | 119.9° |
| O2 | C1 | C2 | 116.7° | 120.0° |
| N3 | C15 | C16 | 124.4° | 120.0° |
| N3 | C15 | C14 | 116.1° | 119.9° |
| C15 | N3 | H23 | 112.6° | 120.0° |
| C1 | C6 | C5 | 121.1° | 120.3° |
| C6 | C1 | C2 | 120.7° | 120.1° |
| C1 | C6 | H3 | 119.4° | 119.9° |
| C6 | C5 | C4 | 119.6° | 120.1° |
| C6 | C5 | H2 | 120.2° | 120.0° |
| C5 | C6 | H3 | 119.5° | 119.9° |
| C1 | C2 | C11 | 125.3° | 120.0° |
| C1 | C2 | C3 | 117.6° | 119.9° |
| C15 | C16 | C11 | 121.3° | 120.1° |
| C16 | C15 | C14 | 118.7° | 120.1° |
| C15 | C16 | H9 | 119.4° | 120.0° |
| C16 | C11 | C2 | 120.5° | 120.1° |
| C16 | C11 | C12 | 118.4° | 119.9° |
| C11 | C16 | H9 | 119.3° | 120.0° |
| C15 | C14 | C13 | 121.5° | 120.0° |
| C15 | C14 | H8 | 119.2° | 119.9° |
| C5 | C4 | C3 | 118.8° | 119.9° |
| C5 | C4 | C7 | 118.9° | 120.1° |
| C4 | C5 | H2 | 120.2° | 119.9° |
| C11 | C2 | C3 | 117.0° | 120.1° |
| C2 | C11 | C12 | 120.9° | 120.0° |
| C2 | C3 | C4 | 122.3° | 119.8° |
| C2 | C3 | H1 | 118.9° | 120.1° |
| C11 | C12 | C13 | 121.3° | 119.9° |
| C11 | C12 | H7 | 119.3° | 120.0° |
| C14 | C13 | C12 | 118.5° | 120.0° |
| C14 | C13 | C17 | 119.0° | 120.0° |
| C13 | C14 | H8 | 119.2° | 120.0° |
| C20 | C19 | C17 | 127.7° | 126.7° |
| C20 | C19 | O3 | 122.3° | 126.7° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C19 | C20 | H11 | 109.4° | 109.4° |
| C19 | C20 | H12 | 109.5° | 109.4° |
| C3 | C4 | C7 | 122.2° | 120.1° |
| C4 | C3 | H1 | 118.8° | 120.1° |
| C4 | C7 | O1 | 121.6° | 120.0° |
| C4 | C7 | C8 | 117.1° | 120.0° |
| C12 | C13 | C17 | 122.5° | 120.0° |
| C13 | C12 | H7 | 119.4° | 120.1° |
| C13 | C17 | C19 | 126.7° | 128.5° |
| C13 | C17 | C18 | 125.7° | 128.5° |
| C17 | C19 | O3 | 110.0° | 106.6° |
| C19 | C17 | C18 | 107.5° | 103.0° |
| C19 | O3 | N1 | 105.9° | 113.2° |
| O1 | C7 | C8 | 120.9° | 120.0° |
| C17 | C18 | N1 | 108.9° | 105.3° |
| C17 | C18 | N2 | 131.8° | 127.4° |
| C7 | C8 | H16 | 109.5° | 109.5° |
| C7 | C8 | H17 | 109.5° | 109.5° |
| C7 | C8 | H18 | 109.5° | 109.5° |
| O3 | N1 | C18 | 107.7° | 111.9° |
| N1 | C18 | N2 | 119.3° | 127.4° |
| C18 | N2 | H21 | 109.5° | 120.0° |
| C18 | N2 | H22 | 109.4° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.4° |
| H16 | C8 | H18 | 109.4° | 109.5° |
| H17 | C8 | H18 | 109.4° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.5° |
| H21 | N2 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | O4 | H13 | 180.0° | 179.9° |
| C23 | C24 | C25 | H14 | 180.0° | 179.9° |
| C24 | C23 | O4 | C22 | 1.0° | 0.1° |
| C23 | C24 | C25 | C22 | 0.7° | 0.2° |
| C23 | C24 | C25 | H15 | 179.3° | 179.9° |
| O4 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | O4 | C22 | C25 | 1.4° | 0.3° |
| C23 | O4 | C22 | C21 | 178.8° | 179.9° |
| O4 | C23 | C24 | H14 | 179.8° | 179.9° |
| C24 | C25 | C22 | O4 | 1.3° | 0.3° |
| C24 | C25 | C22 | H15 | 180.0° | 179.9° |
| C24 | C25 | C22 | C21 | 178.4° | 180.0° |
| C25 | C24 | C23 | H13 | 179.8° | 180.0° |
| O4 | C22 | C25 | C21 | 177.1° | 179.7° |
| O4 | C22 | C21 | O5 | 0.3° | 179.7° |
| O4 | C22 | C21 | N3 | 168.7° | 0.4° |
| C22 | O4 | C23 | H13 | 179.0° | 179.8° |
| O4 | C22 | C25 | H15 | 178.7° | 179.8° |
| C10 | C9 | O2 | H19 | 119.8° | 120.0° |
| C10 | C9 | O2 | H20 | 119.8° | 120.0° |
| C10 | C9 | O2 | C1 | 104.0° | 180.0° |
| C9 | C10 | H4 | H5 | 120.0° | 120.1° |
| C9 | C10 | H4 | H6 | 120.0° | 120.0° |
| C9 | C10 | H5 | H6 | 120.0° | 120.0° |
| C10 | C9 | H19 | H20 | 120.7° | 120.0° |
| C25 | C22 | C21 | O5 | 176.4° | 0.1° |
| C25 | C22 | C21 | N3 | 8.1° | 180.0° |
| C22 | C25 | C24 | H14 | 179.3° | 179.9° |
| C22 | C21 | O5 | N3 | 168.9° | 179.9° |
| C22 | C21 | N3 | C15 | 23.4° | 175.4° |
| C21 | C22 | C25 | H15 | 1.6° | 0.1° |
| C22 | C21 | N3 | H23 | 156.7° | 4.7° |
| C9 | O2 | C1 | C6 | 25.5° | 0.0° |
| C9 | O2 | C1 | C2 | 155.3° | 179.5° |
| O2 | C9 | C10 | H4 | 180.0° | 180.0° |
| O2 | C9 | C10 | H5 | 60.0° | 60.0° |
| O2 | C9 | C10 | H6 | 60.0° | 60.0° |
| O2 | C9 | H19 | H20 | 120.6° | 120.0° |
| O5 | C21 | N3 | C15 | 168.4° | 4.5° |
| O5 | C21 | N3 | H23 | 11.6° | 175.4° |
| C21 | N3 | C15 | H23 | 180.0° | 179.9° |
| C21 | N3 | C15 | C16 | 38.4° | 144.9° |
| C21 | N3 | C15 | C14 | 151.5° | 35.1° |
| O2 | C1 | C6 | C2 | 179.2° | 179.5° |
| O2 | C1 | C6 | C5 | 179.9° | 180.0° |
| O2 | C1 | C2 | C11 | 1.4° | 0.3° |
| O2 | C1 | C2 | C3 | 179.5° | 180.0° |
| O2 | C1 | C6 | H3 | 0.1° | 0.6° |
| C1 | O2 | C9 | H19 | 15.8° | 60.0° |
| C1 | O2 | C9 | H20 | 136.3° | 60.0° |
| N3 | C15 | C16 | C14 | 169.9° | 180.0° |
| N3 | C15 | C16 | C11 | 174.8° | 180.0° |
| N3 | C15 | C14 | C13 | 175.0° | 179.8° |
| N3 | C15 | C14 | H8 | 5.0° | 0.1° |
| N3 | C15 | C16 | H9 | 5.1° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 179.4° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| C6 | C1 | C2 | C11 | 179.3° | 179.7° |
| C6 | C1 | C2 | C3 | 1.2° | 0.5° |
| C1 | C6 | C5 | H2 | 179.9° | 179.7° |
| C5 | C6 | C1 | C2 | 0.7° | 0.5° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | C7 | 178.2° | 180.0° |
| C1 | C2 | C11 | C16 | 68.6° | 50.0° |
| C1 | C2 | C11 | C3 | 178.1° | 179.7° |
| C1 | C2 | C11 | C12 | 116.6° | 130.3° |
| C1 | C2 | C3 | C4 | 1.1° | 0.3° |
| C1 | C2 | C3 | H1 | 178.9° | 179.7° |
| C2 | C1 | C6 | H3 | 179.3° | 180.0° |
| C15 | C16 | C11 | H9 | 180.0° | 180.0° |
| C15 | C16 | C11 | C2 | 179.1° | 180.0° |
| C15 | C16 | C11 | C12 | 4.1° | 0.2° |
| C16 | C15 | C14 | C13 | 4.3° | 0.2° |
| C16 | C15 | C14 | H8 | 175.7° | 179.9° |
| C16 | C15 | N3 | H23 | 141.6° | 35.2° |
| C11 | C16 | C15 | C14 | 4.9° | 0.0° |
| C16 | C11 | C2 | C12 | 174.8° | 179.7° |
| C16 | C11 | C2 | C3 | 109.5° | 129.7° |
| C16 | C11 | C12 | C13 | 2.7° | 0.3° |
| C16 | C11 | C12 | H7 | 177.3° | 179.8° |
| C15 | C14 | C13 | H8 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 2.9° | 0.2° |
| C15 | C14 | C13 | C17 | 178.2° | 179.8° |
| C14 | C15 | C16 | H9 | 175.1° | 180.0° |
| C14 | C15 | N3 | H23 | 28.6° | 144.8° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | C7 | 178.2° | 179.9° |
| C5 | C4 | C7 | O1 | 1.3° | 5.1° |
| C5 | C4 | C7 | C8 | 172.1° | 174.8° |
| C5 | C4 | C3 | H1 | 179.5° | 179.9° |
| C4 | C5 | C6 | H3 | 179.9° | 179.7° |
| C11 | C2 | C3 | C4 | 179.4° | 180.0° |
| C2 | C11 | C12 | C13 | 177.6° | 180.0° |
| C11 | C2 | C3 | H1 | 0.6° | 0.0° |
| C2 | C11 | C12 | H7 | 2.4° | 0.1° |
| C2 | C11 | C16 | H9 | 0.9° | 0.0° |
| C3 | C2 | C11 | C12 | 65.3° | 50.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 178.7° | 180.0° |
| C11 | C12 | C13 | C14 | 2.1° | 0.1° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C17 | 179.0° | 180.0° |
| C12 | C11 | C16 | H9 | 175.9° | 179.7° |
| C14 | C13 | C12 | C17 | 178.9° | 180.0° |
| C14 | C13 | C17 | C19 | 58.6° | 65.0° |
| C14 | C13 | C17 | C18 | 118.0° | 115.0° |
| C14 | C13 | C12 | H7 | 177.9° | 180.0° |
| C20 | C19 | C17 | C13 | 3.0° | 0.1° |
| C20 | C19 | C17 | O3 | 178.7° | 179.9° |
| C20 | C19 | C17 | C18 | 179.9° | 180.0° |
| C20 | C19 | O3 | N1 | 179.4° | 179.8° |
| C19 | C20 | H10 | H11 | 120.0° | 120.0° |
| C19 | C20 | H10 | H12 | 120.0° | 120.0° |
| C19 | C20 | H11 | H12 | 120.0° | 119.9° |
| C3 | C4 | C7 | O1 | 179.5° | 175.0° |
| C3 | C4 | C7 | C8 | 6.2° | 5.1° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| C4 | C7 | O1 | C8 | 173.1° | 179.9° |
| C7 | C4 | C3 | H1 | 1.3° | 0.0° |
| C7 | C4 | C5 | H2 | 1.8° | 0.1° |
| C4 | C7 | C8 | H16 | 173.4° | 5.1° |
| C4 | C7 | C8 | H17 | 53.4° | 125.0° |
| C4 | C7 | C8 | H18 | 66.6° | 115.0° |
| C12 | C13 | C17 | C19 | 122.5° | 115.0° |
| C12 | C13 | C17 | C18 | 60.9° | 65.0° |
| C12 | C13 | C14 | H8 | 177.1° | 180.0° |
| C13 | C17 | C19 | C18 | 177.1° | 180.0° |
| C13 | C17 | C19 | O3 | 178.3° | 179.8° |
| C13 | C17 | C18 | N1 | 178.4° | 180.0° |
| C13 | C17 | C18 | N2 | 2.1° | 0.3° |
| C17 | C13 | C12 | H7 | 1.0° | 0.0° |
| C17 | C13 | C14 | H8 | 1.8° | 0.1° |
| C17 | C19 | O3 | N1 | 0.7° | 0.3° |
| C19 | C17 | C18 | N1 | 1.3° | 0.0° |
| C19 | C17 | C18 | N2 | 179.2° | 179.8° |
| C17 | C19 | C20 | H10 | 178.5° | 89.9° |
| C17 | C19 | C20 | H11 | 61.5° | 150.0° |
| C17 | C19 | C20 | H12 | 58.5° | 30.1° |
| O3 | C19 | C17 | C18 | 1.2° | 0.2° |
| C19 | O3 | N1 | C18 | 0.2° | 0.4° |
| O3 | C19 | C20 | H10 | 0.0° | 90.2° |
| O3 | C19 | C20 | H11 | 120.0° | 29.8° |
| O3 | C19 | C20 | H12 | 120.0° | 149.8° |
| O1 | C7 | C8 | H16 | 0.0° | 175.0° |
| O1 | C7 | C8 | H17 | 120.0° | 55.1° |
| O1 | C7 | C8 | H18 | 120.0° | 64.9° |
| C17 | C18 | N1 | O3 | 0.9° | 0.2° |
| C17 | C18 | N1 | N2 | 179.6° | 179.7° |
| C17 | C18 | N2 | H21 | 179.5° | 179.6° |
| C17 | C18 | N2 | H22 | 59.4° | 0.2° |
| C7 | C8 | H16 | H17 | 120.0° | 119.9° |
| C7 | C8 | H16 | H18 | 120.0° | 120.1° |
| C7 | C8 | H17 | H18 | 120.0° | 120.1° |
| O3 | N1 | C18 | N2 | 179.5° | 180.0° |
| N1 | C18 | N2 | H21 | 0.0° | 0.0° |
| N1 | C18 | N2 | H22 | 120.0° | 179.9° |
| C18 | N2 | H21 | H22 | 120.0° | 179.9° |
| H2 | C5 | C6 | H3 | 0.1° | 0.3° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
| H4 | C10 | C9 | H19 | 60.2° | 60.0° |
| H4 | C10 | C9 | H20 | 60.2° | 60.0° |
| H5 | C10 | C9 | H19 | 59.8° | 60.0° |
| H5 | C10 | C9 | H20 | 179.7° | 180.0° |
| H6 | C10 | C9 | H19 | 179.7° | 180.0° |
| H6 | C10 | C9 | H20 | 59.8° | 60.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.1° |
| H13 | C23 | C24 | H14 | 0.2° | 0.1° |
| H14 | C24 | C25 | H15 | 0.7° | 0.0° |
| H16 | C8 | H17 | H18 | 119.9° | 120.0° |
