JFG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C8 | sing | 1.51Å | 1.53Å | |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | O10 | doub | 1.22Å | 1.20Å | |
| C9 | N11 | sing | 1.35Å | 1.36Å | |
| N11 | C14 | sing | 1.40Å | 1.42Å | |
| C12 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | N17 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.39Å | Aromatic |
| C16 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.40Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.31Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C21 | sing | 1.48Å | 1.49Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.5° | 119.4° |
| C1 | C6 | C5 | 120.2° | 118.5° |
| C1 | C6 | H1 | 119.9° | 120.7° |
| C6 | C1 | H14 | 120.2° | 120.3° |
| C1 | C2 | C8 | 123.4° | 119.6° |
| C1 | C2 | N3 | 117.9° | 120.9° |
| C2 | C1 | H14 | 120.3° | 120.3° |
| C8 | C2 | N3 | 118.6° | 119.5° |
| C2 | C8 | H5 | 109.5° | 109.5° |
| C2 | C8 | H6 | 109.5° | 109.5° |
| C2 | C8 | H7 | 109.5° | 109.4° |
| C2 | N3 | C4 | 124.3° | 121.6° |
| N3 | C4 | C5 | 120.6° | 120.6° |
| N3 | C4 | C9 | 117.1° | 119.7° |
| C5 | C4 | C9 | 122.3° | 119.7° |
| C4 | C5 | C6 | 117.4° | 119.1° |
| C4 | C5 | C7 | 121.2° | 120.5° |
| C4 | C9 | O10 | 121.2° | 120.0° |
| C4 | C9 | N11 | 116.1° | 120.0° |
| C6 | C5 | C7 | 121.4° | 120.5° |
| C5 | C6 | H1 | 119.9° | 120.8° |
| C5 | C7 | H2 | 109.5° | 109.5° |
| C5 | C7 | H3 | 109.4° | 109.5° |
| C5 | C7 | H4 | 109.5° | 109.4° |
| O10 | C9 | N11 | 122.6° | 120.0° |
| C9 | N11 | C14 | 129.6° | 120.0° |
| C9 | N11 | H15 | 115.2° | 120.0° |
| N11 | C14 | C13 | 119.7° | 119.8° |
| N11 | C14 | C15 | 120.9° | 119.9° |
| C14 | N11 | H15 | 115.2° | 120.0° |
| C16 | C12 | C13 | 118.1° | 119.4° |
| C12 | C16 | N17 | 119.1° | 120.0° |
| C12 | C16 | C20 | 133.6° | 132.6° |
| C16 | C12 | H16 | 121.0° | 120.4° |
| C12 | C13 | C14 | 121.2° | 119.5° |
| C12 | C13 | H8 | 119.4° | 120.3° |
| C13 | C12 | H16 | 120.9° | 120.3° |
| C13 | C14 | C15 | 119.3° | 120.3° |
| C14 | C13 | H8 | 119.4° | 120.2° |
| C14 | C15 | N17 | 119.4° | 120.6° |
| C14 | C15 | H9 | 120.3° | 119.7° |
| C15 | N17 | C16 | 122.8° | 120.2° |
| C15 | N17 | N18 | 130.3° | 132.2° |
| N17 | C15 | H9 | 120.3° | 119.7° |
| N17 | C16 | C20 | 107.3° | 107.3° |
| C16 | N17 | N18 | 106.9° | 107.6° |
| C16 | C20 | C19 | 106.8° | 107.5° |
| C16 | C20 | H10 | 126.6° | 126.2° |
| N17 | N18 | C19 | 110.1° | 108.9° |
| N18 | C19 | C20 | 108.9° | 108.7° |
| N18 | C19 | C21 | 122.4° | 125.6° |
| C20 | C19 | C21 | 128.6° | 125.7° |
| C19 | C20 | H10 | 126.6° | 126.3° |
| C19 | C21 | C22 | 118.6° | 120.1° |
| C19 | C21 | C26 | 121.4° | 120.1° |
| C22 | C21 | C26 | 119.7° | 119.8° |
| C21 | C22 | C23 | 120.2° | 119.9° |
| C21 | C22 | H11 | 119.9° | 120.0° |
| C21 | C26 | C25 | 120.5° | 119.8° |
| C21 | C26 | H13 | 119.7° | 120.1° |
| C22 | C23 | C24 | 118.9° | 120.1° |
| C23 | C22 | H11 | 119.9° | 120.0° |
| C22 | C23 | H17 | 120.6° | 120.0° |
| C23 | C24 | C25 | 121.4° | 120.3° |
| C23 | C24 | H12 | 119.3° | 119.9° |
| C24 | C23 | H17 | 120.5° | 119.9° |
| C24 | C25 | C26 | 119.2° | 120.1° |
| C25 | C24 | H12 | 119.3° | 119.9° |
| C24 | C25 | H18 | 120.4° | 120.0° |
| C25 | C26 | H13 | 119.8° | 120.1° |
| C26 | C25 | H18 | 120.4° | 119.9° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H14 | 180.0° | 180.0° |
| C6 | C1 | C2 | C8 | 177.8° | 180.0° |
| C6 | C1 | C2 | N3 | 0.7° | 0.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | H1 | 180.0° | 179.9° |
| C1 | C6 | C5 | C7 | 178.4° | 180.0° |
| C1 | C2 | C8 | N3 | 178.5° | 180.0° |
| C1 | C2 | N3 | C4 | 0.5° | 0.1° |
| C2 | C1 | C6 | C5 | 1.2° | 0.0° |
| C2 | C1 | C6 | H1 | 178.8° | 179.9° |
| C1 | C2 | C8 | H5 | 178.5° | 90.0° |
| C1 | C2 | C8 | H6 | 61.4° | 150.0° |
| C1 | C2 | C8 | H7 | 58.6° | 30.0° |
| C8 | C2 | N3 | C4 | 179.1° | 179.9° |
| C2 | C8 | H5 | H6 | 120.0° | 120.0° |
| C2 | C8 | H5 | H7 | 120.0° | 119.9° |
| C2 | C8 | H6 | H7 | 120.0° | 119.9° |
| C8 | C2 | C1 | H14 | 2.2° | 0.0° |
| C2 | N3 | C4 | C5 | 1.3° | 0.1° |
| C2 | N3 | C4 | C9 | 178.4° | 180.0° |
| N3 | C2 | C8 | H5 | 0.0° | 90.0° |
| N3 | C2 | C8 | H6 | 120.0° | 30.0° |
| N3 | C2 | C8 | H7 | 120.0° | 150.0° |
| N3 | C2 | C1 | H14 | 179.2° | 180.0° |
| N3 | C4 | C5 | C9 | 177.0° | 179.9° |
| N3 | C4 | C5 | C6 | 0.7° | 0.1° |
| N3 | C4 | C5 | C7 | 179.6° | 180.0° |
| N3 | C4 | C9 | O10 | 150.8° | 174.2° |
| N3 | C4 | C9 | N11 | 33.2° | 5.8° |
| C4 | C5 | C6 | C7 | 178.9° | 179.9° |
| C5 | C4 | C9 | O10 | 32.1° | 5.9° |
| C5 | C4 | C9 | N11 | 144.0° | 174.1° |
| C4 | C5 | C6 | H1 | 179.5° | 180.0° |
| C4 | C5 | C7 | H2 | 90.6° | 83.0° |
| C4 | C5 | C7 | H3 | 149.5° | 156.9° |
| C4 | C5 | C7 | H4 | 29.5° | 36.9° |
| C9 | C4 | C5 | C6 | 177.8° | 180.0° |
| C9 | C4 | C5 | C7 | 3.3° | 0.1° |
| C4 | C9 | O10 | N11 | 175.8° | 180.0° |
| C4 | C9 | N11 | C14 | 178.2° | 175.1° |
| C4 | C9 | N11 | H15 | 1.8° | 4.9° |
| C6 | C5 | C7 | H2 | 90.6° | 96.9° |
| C6 | C5 | C7 | H3 | 29.4° | 23.2° |
| C6 | C5 | C7 | H4 | 149.4° | 143.2° |
| C5 | C6 | C1 | H14 | 178.8° | 180.0° |
| C7 | C5 | C6 | H1 | 1.6° | 0.1° |
| C5 | C7 | H2 | H3 | 120.0° | 120.1° |
| C5 | C7 | H2 | H4 | 120.0° | 119.9° |
| C5 | C7 | H3 | H4 | 120.0° | 119.9° |
| O10 | C9 | N11 | C14 | 5.8° | 5.0° |
| O10 | C9 | N11 | H15 | 174.2° | 175.0° |
| C9 | N11 | C14 | H15 | 180.0° | 180.0° |
| C9 | N11 | C14 | C13 | 169.2° | 57.4° |
| C9 | N11 | C14 | C15 | 14.3° | 122.5° |
| N11 | C14 | C13 | C12 | 178.5° | 179.7° |
| N11 | C14 | C13 | C15 | 176.5° | 179.9° |
| N11 | C14 | C15 | N17 | 179.2° | 179.5° |
| N11 | C14 | C13 | H8 | 1.5° | 0.0° |
| N11 | C14 | C15 | H9 | 0.8° | 0.0° |
| C16 | C12 | C13 | H16 | 180.0° | 179.9° |
| C16 | C12 | C13 | C14 | 0.9° | 0.0° |
| C12 | C16 | N17 | C15 | 1.4° | 0.2° |
| C12 | C16 | N17 | C20 | 179.4° | 180.0° |
| C12 | C16 | N17 | N18 | 179.8° | 179.9° |
| C12 | C16 | C20 | C19 | 179.5° | 179.8° |
| C16 | C12 | C13 | H8 | 179.1° | 179.8° |
| C12 | C16 | C20 | H10 | 0.5° | 0.0° |
| C12 | C13 | C14 | H8 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 2.0° | 0.3° |
| C13 | C12 | C16 | N17 | 0.6° | 0.0° |
| C13 | C12 | C16 | C20 | 178.7° | 180.0° |
| C13 | C14 | C15 | N17 | 2.7° | 0.5° |
| C13 | C14 | C15 | H9 | 177.3° | 180.0° |
| C13 | C14 | N11 | H15 | 10.8° | 122.6° |
| C14 | C13 | C12 | H16 | 179.2° | 179.9° |
| C14 | C15 | N17 | H9 | 180.0° | 179.5° |
| C14 | C15 | N17 | C16 | 2.5° | 0.5° |
| C14 | C15 | N17 | N18 | 178.9° | 180.0° |
| C15 | C14 | C13 | H8 | 178.0° | 180.0° |
| C15 | C14 | N11 | H15 | 165.7° | 57.4° |
| C15 | N17 | C16 | N18 | 178.8° | 179.6° |
| C15 | N17 | C16 | C20 | 178.0° | 179.8° |
| C15 | N17 | N18 | C19 | 178.6° | 179.9° |
| C16 | N17 | N18 | C19 | 0.1° | 0.5° |
| N17 | C16 | C20 | C19 | 1.2° | 0.2° |
| C16 | N17 | C15 | H9 | 177.5° | 180.0° |
| N17 | C16 | C20 | H10 | 178.8° | 180.0° |
| N17 | C16 | C12 | H16 | 179.5° | 179.9° |
| C20 | C16 | N17 | N18 | 0.8° | 0.1° |
| C16 | C20 | C19 | N18 | 1.2° | 0.5° |
| C16 | C20 | C19 | H10 | 180.0° | 179.8° |
| C16 | C20 | C19 | C21 | 177.1° | 179.9° |
| C20 | C16 | C12 | H16 | 1.3° | 0.1° |
| N17 | N18 | C19 | C20 | 0.7° | 0.6° |
| N17 | N18 | C19 | C21 | 176.9° | 180.0° |
| N18 | N17 | C15 | H9 | 1.1° | 0.5° |
| N18 | C19 | C20 | C21 | 175.9° | 179.4° |
| N18 | C19 | C21 | C22 | 7.6° | 0.0° |
| N18 | C19 | C21 | C26 | 178.0° | 179.8° |
| N18 | C19 | C20 | H10 | 178.8° | 179.7° |
| C20 | C19 | C21 | C22 | 167.9° | 179.2° |
| C20 | C19 | C21 | C26 | 6.6° | 0.5° |
| C19 | C21 | C22 | C26 | 174.5° | 179.7° |
| C19 | C21 | C22 | C23 | 177.5° | 179.7° |
| C19 | C21 | C26 | C25 | 178.0° | 179.7° |
| C21 | C19 | C20 | H10 | 2.9° | 0.3° |
| C19 | C21 | C22 | H11 | 2.5° | 0.3° |
| C19 | C21 | C26 | H13 | 2.0° | 0.2° |
| C21 | C22 | C23 | H11 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 1.1° | 0.0° |
| C22 | C21 | C26 | C25 | 3.6° | 0.0° |
| C22 | C21 | C26 | H13 | 176.4° | 179.9° |
| C21 | C22 | C23 | H17 | 178.9° | 180.0° |
| C26 | C21 | C22 | C23 | 3.0° | 0.0° |
| C21 | C26 | C25 | C24 | 2.3° | 0.0° |
| C21 | C26 | C25 | H13 | 180.0° | 179.9° |
| C26 | C21 | C22 | H11 | 177.0° | 179.9° |
| C21 | C26 | C25 | H18 | 177.7° | 180.0° |
| C22 | C23 | C24 | H17 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | C24 | H12 | 179.8° | 180.0° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.0° |
| C24 | C23 | C22 | H11 | 178.9° | 180.0° |
| C23 | C24 | C25 | H18 | 179.6° | 180.0° |
| C24 | C25 | C26 | H18 | 180.0° | 180.0° |
| C24 | C25 | C26 | H13 | 177.8° | 180.0° |
| C25 | C24 | C23 | H17 | 179.8° | 180.0° |
| C26 | C25 | C24 | H12 | 179.6° | 180.0° |
| H1 | C6 | C1 | H14 | 1.2° | 0.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C8 | H6 | H7 | 119.9° | 120.0° |
| H8 | C13 | C12 | H16 | 0.8° | 0.3° |
| H11 | C22 | C23 | H17 | 1.1° | 0.1° |
| H12 | C24 | C23 | H17 | 0.2° | 0.0° |
| H12 | C24 | C25 | H18 | 0.4° | 0.0° |
| H13 | C26 | C25 | H18 | 2.2° | 0.1° |
