JBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| O18 | C17 | sing | 1.36Å | 1.37Å | |
| C17 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| O28 | C02 | doub | 1.22Å | 1.25Å | |
| C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.50Å | |
| N10 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| N10 | N09 | sing | 1.40Å | 1.34Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.36Å | Aromatic |
| C08 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.47Å | 1.51Å | |
| C02 | O01 | sing | 1.35Å | 1.28Å | |
| C07 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | N19 | sing | 1.34Å | 1.35Å | Aromatic |
| C06 | N09 | sing | 1.40Å | 1.44Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| N09 | C20 | sing | 1.36Å | 1.32Å | Aromatic |
| N19 | C20 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.53Å | |
| O27 | C26 | sing | 1.36Å | 1.40Å | |
| C21 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.37Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| O01 | H13 | sing | 0.97Å | 0.95Å | |
| O18 | H14 | sing | 0.97Å | 0.95Å | |
| O27 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 122.5° | 120.0° |
| C16 | C15 | C14 | 116.3° | 120.3° |
| C16 | C15 | H3 | 121.8° | 119.8° |
| C15 | C16 | H4 | 118.8° | 120.0° |
| C16 | C17 | O18 | 116.1° | 120.1° |
| C16 | C17 | C12 | 120.9° | 119.8° |
| C17 | C16 | H4 | 118.7° | 120.0° |
| C15 | C14 | C13 | 121.1° | 120.2° |
| C15 | C14 | H2 | 119.5° | 119.9° |
| C14 | C15 | H3 | 121.9° | 119.8° |
| O18 | C17 | C12 | 123.0° | 120.1° |
| C17 | O18 | H14 | 109.5° | 114.0° |
| C17 | C12 | C13 | 117.0° | 119.7° |
| C17 | C12 | C11 | 121.0° | 120.2° |
| C14 | C13 | C12 | 122.1° | 119.9° |
| C14 | C13 | H1 | 118.9° | 120.0° |
| C13 | C14 | H2 | 119.5° | 119.9° |
| O28 | C02 | C03 | 121.3° | 120.0° |
| O28 | C02 | O01 | 123.0° | 120.0° |
| C13 | C12 | C11 | 122.0° | 120.1° |
| C12 | C13 | H1 | 118.9° | 120.1° |
| C12 | C11 | N10 | 125.8° | 125.5° |
| C12 | C11 | N19 | 125.1° | 125.4° |
| C11 | N10 | N09 | 108.1° | 107.0° |
| N10 | C11 | N19 | 109.0° | 109.1° |
| N10 | N09 | C06 | 126.4° | 126.9° |
| N10 | N09 | C20 | 107.3° | 106.3° |
| C07 | C08 | C03 | 117.3° | 119.9° |
| C08 | C07 | C06 | 121.0° | 120.1° |
| C08 | C07 | H7 | 119.5° | 120.0° |
| C07 | C08 | H8 | 121.3° | 120.1° |
| C08 | C03 | C02 | 117.5° | 120.0° |
| C08 | C03 | C04 | 122.6° | 119.8° |
| C03 | C08 | H8 | 121.4° | 120.0° |
| C03 | C02 | O01 | 115.6° | 120.1° |
| C02 | C03 | C04 | 119.8° | 120.1° |
| C02 | O01 | H13 | 109.5° | 117.0° |
| C07 | C06 | N09 | 119.0° | 119.9° |
| C07 | C06 | C05 | 121.6° | 120.1° |
| C06 | C07 | H7 | 119.5° | 119.9° |
| C03 | C04 | C05 | 119.5° | 119.9° |
| C03 | C04 | H5 | 120.2° | 120.0° |
| C11 | N19 | C20 | 106.0° | 109.7° |
| N09 | C06 | C05 | 119.4° | 119.9° |
| C06 | N09 | C20 | 126.2° | 126.9° |
| C06 | C05 | C04 | 118.0° | 120.1° |
| C06 | C05 | H6 | 121.0° | 120.0° |
| C05 | C04 | H5 | 120.3° | 120.0° |
| C04 | C05 | H6 | 121.0° | 120.0° |
| N09 | C20 | N19 | 109.4° | 107.9° |
| N09 | C20 | C21 | 128.7° | 126.0° |
| N19 | C20 | C21 | 121.9° | 126.1° |
| C20 | C21 | C26 | 122.1° | 120.1° |
| C20 | C21 | C22 | 117.7° | 120.2° |
| O27 | C26 | C21 | 122.1° | 120.1° |
| O27 | C26 | C25 | 118.9° | 120.2° |
| C26 | O27 | H15 | 109.5° | 114.0° |
| C26 | C21 | C22 | 120.1° | 119.6° |
| C21 | C26 | C25 | 119.0° | 119.7° |
| C21 | C22 | C23 | 120.9° | 120.0° |
| C21 | C22 | H9 | 119.5° | 120.0° |
| C26 | C25 | C24 | 120.2° | 120.1° |
| C26 | C25 | H12 | 119.9° | 119.9° |
| C22 | C23 | C24 | 118.8° | 120.2° |
| C23 | C22 | H9 | 119.5° | 120.0° |
| C22 | C23 | H10 | 120.6° | 119.9° |
| C25 | C24 | C23 | 120.8° | 120.3° |
| C25 | C24 | H11 | 119.6° | 119.8° |
| C24 | C25 | H12 | 119.9° | 120.0° |
| C24 | C23 | H10 | 120.6° | 119.8° |
| C23 | C24 | H11 | 119.6° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H4 | 180.0° | 179.7° |
| C16 | C15 | C14 | H3 | 180.0° | 180.0° |
| C15 | C16 | C17 | O18 | 178.2° | 180.0° |
| C15 | C16 | C17 | C12 | 3.6° | 0.6° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H2 | 179.7° | 179.9° |
| C17 | C16 | C15 | C14 | 2.7° | 0.3° |
| C16 | C17 | O18 | C12 | 178.2° | 179.5° |
| C16 | C17 | C12 | C13 | 1.8° | 0.6° |
| C16 | C17 | C12 | C11 | 179.1° | 179.7° |
| C17 | C16 | C15 | H3 | 177.3° | 179.7° |
| C16 | C17 | O18 | H14 | 180.0° | 89.9° |
| C15 | C14 | C13 | H2 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.3° | 0.0° |
| C15 | C14 | C13 | H1 | 178.7° | 180.0° |
| C14 | C15 | C16 | H4 | 177.3° | 180.0° |
| O18 | C17 | C12 | C13 | 180.0° | 180.0° |
| O18 | C17 | C12 | C11 | 0.9° | 0.2° |
| O18 | C17 | C16 | H4 | 1.9° | 0.2° |
| C17 | C12 | C13 | C14 | 0.5° | 0.2° |
| C17 | C12 | C13 | C11 | 179.1° | 179.7° |
| C17 | C12 | C11 | N10 | 35.3° | 0.0° |
| C17 | C12 | C11 | N19 | 147.3° | 179.7° |
| C17 | C12 | C13 | H1 | 179.5° | 179.7° |
| C12 | C17 | C16 | H4 | 176.4° | 179.7° |
| C12 | C17 | O18 | H14 | 1.8° | 90.6° |
| C14 | C13 | C12 | H1 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 178.5° | 180.0° |
| C13 | C14 | C15 | H3 | 179.7° | 180.0° |
| O28 | C02 | C03 | C08 | 9.4° | 179.7° |
| O28 | C02 | C03 | O01 | 177.0° | 180.0° |
| O28 | C02 | C03 | C04 | 170.0° | 0.0° |
| O28 | C02 | O01 | H13 | 0.0° | 0.0° |
| C13 | C12 | C11 | N10 | 143.7° | 179.7° |
| C13 | C12 | C11 | N19 | 33.7° | 0.0° |
| C12 | C13 | C14 | H2 | 178.7° | 180.0° |
| C12 | C11 | N10 | N19 | 177.7° | 179.7° |
| C12 | C11 | N10 | N09 | 179.1° | 179.7° |
| C12 | C11 | N19 | C20 | 179.3° | 180.0° |
| C11 | C12 | C13 | H1 | 1.5° | 0.0° |
| C11 | N10 | N09 | C06 | 178.7° | 179.7° |
| C11 | N10 | N09 | C20 | 2.2° | 0.3° |
| N10 | C11 | N19 | C20 | 2.9° | 0.3° |
| N10 | N09 | C06 | C07 | 50.2° | 137.5° |
| N09 | N10 | C11 | N19 | 3.2° | 0.0° |
| N10 | N09 | C06 | C20 | 178.9° | 179.9° |
| N10 | N09 | C06 | C05 | 133.3° | 42.5° |
| N10 | N09 | C20 | N19 | 0.4° | 0.4° |
| N10 | N09 | C20 | C21 | 179.7° | 180.0° |
| C07 | C08 | C03 | H8 | 180.0° | 179.5° |
| C07 | C08 | C03 | C02 | 178.2° | 179.7° |
| C08 | C07 | C06 | H7 | 180.0° | 179.7° |
| C07 | C08 | C03 | C04 | 2.5° | 0.5° |
| C08 | C07 | C06 | N09 | 178.3° | 179.7° |
| C08 | C07 | C06 | C05 | 1.9° | 0.2° |
| C08 | C03 | C02 | C04 | 179.4° | 179.7° |
| C08 | C03 | C02 | O01 | 167.6° | 0.3° |
| C03 | C08 | C07 | C06 | 2.7° | 0.5° |
| C08 | C03 | C04 | C05 | 1.4° | 0.2° |
| C08 | C03 | C04 | H5 | 178.6° | 179.7° |
| C03 | C08 | C07 | H7 | 177.3° | 179.7° |
| C02 | C03 | C04 | C05 | 179.3° | 180.0° |
| C02 | C03 | C04 | H5 | 0.7° | 0.0° |
| C02 | C03 | C08 | H8 | 1.8° | 0.3° |
| C03 | C02 | O01 | H13 | 177.0° | 180.0° |
| O01 | C02 | C03 | C04 | 13.0° | 180.0° |
| C07 | C06 | N09 | C05 | 176.5° | 180.0° |
| C07 | C06 | C05 | C04 | 0.7° | 0.1° |
| C07 | C06 | N09 | C20 | 130.9° | 42.6° |
| C07 | C06 | C05 | H6 | 179.3° | 180.0° |
| C06 | C07 | C08 | H8 | 177.3° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.1° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | H6 | 179.6° | 180.0° |
| C04 | C03 | C08 | H8 | 177.5° | 180.0° |
| C11 | N19 | C20 | N09 | 1.5° | 0.4° |
| C11 | N19 | C20 | C21 | 177.9° | 180.0° |
| N09 | C06 | C05 | C04 | 177.1° | 180.0° |
| C06 | N09 | C20 | N19 | 179.5° | 179.5° |
| C06 | N09 | C20 | C21 | 1.2° | 0.0° |
| N09 | C06 | C05 | H6 | 2.9° | 0.0° |
| N09 | C06 | C07 | H7 | 1.7° | 0.0° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C05 | C06 | N09 | C20 | 45.6° | 137.4° |
| C06 | C05 | C04 | H5 | 179.5° | 180.0° |
| C05 | C06 | C07 | H7 | 178.1° | 180.0° |
| N09 | C20 | N19 | C21 | 179.4° | 179.6° |
| N09 | C20 | C21 | C26 | 120.8° | 131.9° |
| N09 | C20 | C21 | C22 | 57.2° | 48.3° |
| N19 | C20 | C21 | C26 | 60.0° | 48.6° |
| N19 | C20 | C21 | C22 | 122.0° | 131.2° |
| C20 | C21 | C26 | O27 | 0.8° | 0.0° |
| C20 | C21 | C26 | C22 | 178.0° | 179.8° |
| C20 | C21 | C26 | C25 | 178.9° | 179.7° |
| C20 | C21 | C22 | C23 | 179.7° | 180.0° |
| C20 | C21 | C22 | H9 | 0.3° | 0.0° |
| O27 | C26 | C21 | C25 | 179.7° | 179.8° |
| O27 | C26 | C21 | C22 | 178.7° | 179.8° |
| O27 | C26 | C25 | C24 | 179.0° | 179.8° |
| O27 | C26 | C25 | H12 | 1.0° | 0.0° |
| C26 | C21 | C22 | C23 | 1.7° | 0.2° |
| C21 | C26 | C25 | C24 | 1.3° | 0.5° |
| C26 | C21 | C22 | H9 | 178.3° | 179.8° |
| C21 | C26 | C25 | H12 | 178.7° | 179.7° |
| C21 | C26 | O27 | H15 | 180.0° | 90.1° |
| C22 | C21 | C26 | C25 | 1.0° | 0.5° |
| C21 | C22 | C23 | H9 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C22 | C23 | H10 | 179.9° | 180.0° |
| C26 | C25 | C24 | H12 | 180.0° | 179.8° |
| C26 | C25 | C24 | C23 | 2.9° | 0.2° |
| C26 | C25 | C24 | H11 | 177.1° | 179.8° |
| C25 | C26 | O27 | H15 | 0.3° | 89.7° |
| C22 | C23 | C24 | C25 | 2.2° | 0.1° |
| C22 | C23 | C24 | H10 | 180.0° | 179.9° |
| C22 | C23 | C24 | H11 | 177.8° | 179.9° |
| C25 | C24 | C23 | H11 | 180.0° | 180.0° |
| C25 | C24 | C23 | H10 | 177.8° | 180.0° |
| C24 | C23 | C22 | H9 | 180.0° | 180.0° |
| C23 | C24 | C25 | H12 | 177.1° | 180.0° |
| H1 | C13 | C14 | H2 | 1.3° | 0.0° |
| H2 | C14 | C15 | H3 | 0.3° | 0.1° |
| H3 | C15 | C16 | H4 | 2.7° | 0.0° |
| H5 | C04 | C05 | H6 | 0.5° | 0.0° |
| H7 | C07 | C08 | H8 | 2.7° | 0.3° |
| H9 | C22 | C23 | H10 | 0.1° | 0.0° |
| H10 | C23 | C24 | H11 | 2.2° | 0.0° |
| H11 | C24 | C25 | H12 | 2.9° | 0.0° |
