JFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C22 | sing | 1.43Å | 1.45Å | |
| O21 | C19 | sing | 1.36Å | 1.41Å | |
| C18 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C23 | C24 | doub | 1.34Å | 1.38Å | Aromatic |
| C23 | N13 | sing | 1.37Å | 1.36Å | Aromatic |
| C24 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C14 | N13 | sing | 1.47Å | 1.43Å | |
| N13 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.41Å | Aromatic |
| C12 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C05 | sing | 1.48Å | 1.52Å | |
| C06 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C06 | C02 | doub | 1.36Å | 1.41Å | Aromatic |
| C05 | N04 | doub | 1.32Å | 1.33Å | Aromatic |
| C02 | N01 | sing | 1.39Å | 1.40Å | |
| C02 | N03 | sing | 1.36Å | 1.36Å | Aromatic |
| N04 | N03 | sing | 1.40Å | 1.35Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| N03 | H9 | sing | 0.97Å | 1.00Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O21 | C19 | 116.5° | 116.9° |
| O21 | C22 | H3 | 109.5° | 109.5° |
| O21 | C22 | H4 | 109.4° | 109.5° |
| O21 | C22 | H5 | 109.5° | 109.5° |
| O21 | C19 | C18 | 119.9° | 120.1° |
| O21 | C19 | C20 | 120.5° | 120.0° |
| C19 | C18 | C17 | 120.3° | 120.0° |
| C18 | C19 | C20 | 119.6° | 119.9° |
| C19 | C18 | H17 | 119.9° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C18 | C17 | H1 | 119.8° | 120.0° |
| C17 | C18 | H17 | 119.8° | 120.0° |
| C19 | C20 | C15 | 120.1° | 119.9° |
| C19 | C20 | H2 | 120.0° | 120.0° |
| C17 | C16 | C15 | 119.5° | 120.1° |
| C16 | C17 | H1 | 119.9° | 119.9° |
| C17 | C16 | H16 | 120.2° | 120.0° |
| C20 | C15 | C16 | 120.2° | 120.1° |
| C20 | C15 | C14 | 120.1° | 120.0° |
| C15 | C20 | H2 | 120.0° | 120.0° |
| C16 | C15 | C14 | 119.7° | 119.9° |
| C15 | C16 | H16 | 120.3° | 120.0° |
| C15 | C14 | N13 | 109.8° | 109.5° |
| C15 | C14 | H14 | 109.4° | 109.5° |
| C15 | C14 | H15 | 109.4° | 109.5° |
| C24 | C23 | N13 | 107.8° | 109.9° |
| C23 | C24 | C10 | 107.7° | 107.0° |
| C23 | C24 | H6 | 126.1° | 126.5° |
| C24 | C23 | H18 | 126.1° | 125.0° |
| C23 | N13 | C14 | 124.5° | 125.1° |
| C23 | N13 | C11 | 110.3° | 109.9° |
| N13 | C23 | H18 | 126.1° | 125.0° |
| C24 | C10 | C11 | 105.8° | 106.0° |
| C24 | C10 | C09 | 133.8° | 133.9° |
| C10 | C24 | H6 | 126.2° | 126.5° |
| C14 | N13 | C11 | 125.2° | 125.1° |
| N13 | C14 | H14 | 109.4° | 109.5° |
| N13 | C14 | H15 | 109.4° | 109.5° |
| N13 | C11 | C10 | 108.4° | 107.2° |
| N13 | C11 | C12 | 132.7° | 133.4° |
| C11 | C10 | C09 | 120.5° | 120.1° |
| C10 | C11 | C12 | 118.9° | 119.5° |
| C10 | C09 | C08 | 120.4° | 119.9° |
| C10 | C09 | H12 | 119.8° | 120.0° |
| C11 | C12 | C07 | 120.2° | 119.7° |
| C11 | C12 | H13 | 119.9° | 120.1° |
| C09 | C08 | C07 | 118.3° | 120.5° |
| C09 | C08 | H11 | 120.9° | 119.8° |
| C08 | C09 | H12 | 119.8° | 120.1° |
| C12 | C07 | C08 | 121.7° | 120.3° |
| C12 | C07 | C05 | 117.2° | 119.8° |
| C07 | C12 | H13 | 119.9° | 120.1° |
| C08 | C07 | C05 | 120.9° | 119.8° |
| C07 | C08 | H11 | 120.8° | 119.8° |
| C07 | C05 | C06 | 127.0° | 125.9° |
| C07 | C05 | N04 | 123.7° | 125.9° |
| C05 | C06 | C02 | 105.8° | 107.7° |
| C06 | C05 | N04 | 109.0° | 108.2° |
| C05 | C06 | H10 | 127.1° | 126.1° |
| C06 | C02 | N01 | 128.0° | 126.1° |
| C06 | C02 | N03 | 107.1° | 107.7° |
| C02 | C06 | H10 | 127.1° | 126.1° |
| C05 | N04 | N03 | 109.0° | 108.3° |
| N01 | C02 | N03 | 124.9° | 126.2° |
| C02 | N01 | H7 | 109.5° | 120.0° |
| C02 | N01 | H8 | 109.5° | 120.0° |
| C02 | N03 | N04 | 109.0° | 108.0° |
| C02 | N03 | H9 | 125.5° | 126.0° |
| N04 | N03 | H9 | 125.5° | 126.0° |
| H3 | C22 | H4 | 109.5° | 109.4° |
| H3 | C22 | H5 | 109.4° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H7 | N01 | H8 | 109.5° | 120.0° |
| H14 | C14 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O21 | C19 | C18 | 166.8° | 0.1° |
| C22 | O21 | C19 | C20 | 14.0° | 179.8° |
| O21 | C22 | H3 | H4 | 120.0° | 120.0° |
| O21 | C22 | H3 | H5 | 120.0° | 120.0° |
| O21 | C22 | H4 | H5 | 120.0° | 120.0° |
| O21 | C19 | C18 | C20 | 179.2° | 179.7° |
| O21 | C19 | C18 | C17 | 179.3° | 180.0° |
| O21 | C19 | C20 | C15 | 179.3° | 179.8° |
| O21 | C19 | C20 | H2 | 0.7° | 0.3° |
| C19 | O21 | C22 | H3 | 180.0° | 60.0° |
| C19 | O21 | C22 | H4 | 60.0° | 60.0° |
| C19 | O21 | C22 | H5 | 60.0° | 180.0° |
| O21 | C19 | C18 | H17 | 0.7° | 0.2° |
| C19 | C18 | C17 | H17 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.1° | 0.2° |
| C18 | C19 | C20 | C15 | 0.1° | 0.0° |
| C19 | C18 | C17 | H1 | 179.9° | 179.8° |
| C18 | C19 | C20 | H2 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C18 | C17 | C16 | H1 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C19 | C20 | C15 | H2 | 180.0° | 179.9° |
| C19 | C20 | C15 | C16 | 0.1° | 0.2° |
| C19 | C20 | C15 | C14 | 180.0° | 180.0° |
| C20 | C19 | C18 | H17 | 179.9° | 180.0° |
| C17 | C16 | C15 | C20 | 0.1° | 0.2° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 180.0° | 180.0° |
| C16 | C17 | C18 | H17 | 179.9° | 180.0° |
| C20 | C15 | C16 | C14 | 179.9° | 179.7° |
| C20 | C15 | C14 | N13 | 1.1° | 90.0° |
| C20 | C15 | C14 | H14 | 121.2° | 150.0° |
| C20 | C15 | C14 | H15 | 119.0° | 30.0° |
| C20 | C15 | C16 | H16 | 179.9° | 179.8° |
| C16 | C15 | C14 | N13 | 179.0° | 89.7° |
| C15 | C16 | C17 | H1 | 179.8° | 180.0° |
| C16 | C15 | C20 | H2 | 179.9° | 179.7° |
| C16 | C15 | C14 | H14 | 58.9° | 30.3° |
| C16 | C15 | C14 | H15 | 60.9° | 150.3° |
| C15 | C14 | N13 | C23 | 91.6° | 94.6° |
| C15 | C14 | N13 | H14 | 120.0° | 120.0° |
| C15 | C14 | N13 | H15 | 120.1° | 120.0° |
| C15 | C14 | N13 | C11 | 87.6° | 85.0° |
| C14 | C15 | C20 | H2 | 0.0° | 0.0° |
| C15 | C14 | H14 | H15 | 119.8° | 120.0° |
| C14 | C15 | C16 | H16 | 0.0° | 0.0° |
| C24 | C23 | N13 | H18 | 180.0° | 179.7° |
| C23 | C24 | C10 | H6 | 180.0° | 180.0° |
| C24 | C23 | N13 | C14 | 179.2° | 180.0° |
| C24 | C23 | N13 | C11 | 0.1° | 0.4° |
| C23 | C24 | C10 | C11 | 0.8° | 0.0° |
| C23 | C24 | C10 | C09 | 179.9° | 179.7° |
| N13 | C23 | C24 | C10 | 0.6° | 0.2° |
| C23 | N13 | C14 | C11 | 179.2° | 179.6° |
| C23 | N13 | C11 | C10 | 0.4° | 0.4° |
| C23 | N13 | C11 | C12 | 179.6° | 179.6° |
| N13 | C23 | C24 | H6 | 179.4° | 179.8° |
| C23 | N13 | C14 | H14 | 28.4° | 145.4° |
| C23 | N13 | C14 | H15 | 148.3° | 25.4° |
| C24 | C10 | C11 | N13 | 0.7° | 0.2° |
| C24 | C10 | C11 | C09 | 179.2° | 179.7° |
| C24 | C10 | C11 | C12 | 179.3° | 179.8° |
| C24 | C10 | C09 | C08 | 179.6° | 179.7° |
| C24 | C10 | C09 | H12 | 0.4° | 0.4° |
| C10 | C24 | C23 | H18 | 179.5° | 180.0° |
| C14 | N13 | C11 | C10 | 179.7° | 180.0° |
| C14 | N13 | C11 | C12 | 0.3° | 0.0° |
| N13 | C14 | H14 | H15 | 119.9° | 120.0° |
| C14 | N13 | C23 | H18 | 0.8° | 0.2° |
| N13 | C11 | C10 | C12 | 180.0° | 180.0° |
| N13 | C11 | C10 | C09 | 179.9° | 180.0° |
| N13 | C11 | C12 | C07 | 178.8° | 180.0° |
| N13 | C11 | C12 | H13 | 1.2° | 0.1° |
| C11 | N13 | C14 | H14 | 152.3° | 35.0° |
| C11 | N13 | C14 | H15 | 32.4° | 155.0° |
| C11 | N13 | C23 | H18 | 179.9° | 179.9° |
| C11 | C10 | C09 | C08 | 0.6° | 0.1° |
| C10 | C11 | C12 | C07 | 1.2° | 0.0° |
| C11 | C10 | C24 | H6 | 179.2° | 180.0° |
| C11 | C10 | C09 | H12 | 179.4° | 180.0° |
| C10 | C11 | C12 | H13 | 178.8° | 180.0° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C09 | C08 | H12 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C09 | C10 | C24 | H6 | 0.1° | 0.3° |
| C10 | C09 | C08 | H11 | 179.9° | 180.0° |
| C11 | C12 | C07 | H13 | 180.0° | 179.9° |
| C11 | C12 | C07 | C08 | 2.0° | 0.0° |
| C11 | C12 | C07 | C05 | 177.0° | 180.0° |
| C09 | C08 | C07 | C12 | 1.4° | 0.0° |
| C09 | C08 | C07 | H11 | 180.0° | 180.0° |
| C09 | C08 | C07 | C05 | 176.3° | 179.9° |
| C12 | C07 | C08 | C05 | 174.9° | 179.9° |
| C12 | C07 | C05 | C06 | 157.3° | 174.7° |
| C12 | C07 | C05 | N04 | 15.3° | 5.1° |
| C12 | C07 | C08 | H11 | 178.6° | 180.0° |
| C08 | C07 | C05 | C06 | 17.8° | 5.2° |
| C08 | C07 | C05 | N04 | 169.6° | 175.0° |
| C07 | C08 | C09 | H12 | 179.9° | 180.0° |
| C08 | C07 | C12 | H13 | 178.0° | 180.0° |
| C07 | C05 | C06 | N04 | 173.5° | 179.8° |
| C07 | C05 | C06 | C02 | 176.2° | 179.8° |
| C07 | C05 | N04 | N03 | 176.5° | 180.0° |
| C07 | C05 | C06 | H10 | 3.8° | 0.1° |
| C05 | C07 | C08 | H11 | 3.7° | 0.0° |
| C05 | C07 | C12 | H13 | 3.0° | 0.1° |
| C05 | C06 | C02 | H10 | 180.0° | 179.6° |
| C05 | C06 | C02 | N01 | 178.3° | 179.9° |
| C05 | C06 | C02 | N03 | 1.6° | 0.4° |
| C06 | C05 | N04 | N03 | 2.7° | 0.2° |
| C02 | C06 | C05 | N04 | 2.7° | 0.4° |
| C06 | C02 | N01 | N03 | 179.8° | 179.6° |
| C06 | C02 | N03 | N04 | 0.0° | 0.3° |
| C06 | C02 | N01 | H7 | 180.0° | 179.7° |
| C06 | C02 | N01 | H8 | 60.0° | 0.3° |
| C06 | C02 | N03 | H9 | 180.0° | 179.8° |
| C05 | N04 | N03 | C02 | 1.7° | 0.1° |
| C05 | N04 | N03 | H9 | 178.3° | 179.9° |
| N04 | C05 | C06 | H10 | 177.3° | 180.0° |
| N01 | C02 | N03 | N04 | 179.9° | 180.0° |
| C02 | N01 | H7 | H8 | 120.0° | 179.9° |
| N01 | C02 | N03 | H9 | 0.1° | 0.1° |
| N01 | C02 | C06 | H10 | 1.8° | 0.3° |
| C02 | N03 | N04 | H9 | 180.0° | 179.9° |
| N03 | C02 | N01 | H7 | 0.2° | 0.1° |
| N03 | C02 | N01 | H8 | 120.2° | 180.0° |
| N03 | C02 | C06 | H10 | 178.4° | 179.9° |
| H1 | C17 | C16 | H16 | 0.2° | 0.0° |
| H1 | C17 | C18 | H17 | 0.1° | 0.0° |
| H3 | C22 | H4 | H5 | 120.0° | 120.0° |
| H6 | C24 | C23 | H18 | 0.6° | 0.0° |
| H11 | C08 | C09 | H12 | 0.1° | 0.1° |
