JEW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| N01 | C02 | trip | 1.14Å | 1.14Å | |
| C02 | C03 | sing | 1.43Å | 1.52Å | |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C09 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | doub | 1.34Å | 1.39Å | Aromatic |
| C18 | N10 | sing | 1.37Å | 1.33Å | Aromatic |
| C17 | C16 | sing | 1.46Å | 1.44Å | Aromatic |
| C09 | N10 | sing | 1.47Å | 1.43Å | |
| N10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C11 | doub | 1.41Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C19 | sing | 1.48Å | 1.50Å | |
| C20 | C19 | sing | 1.41Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | N23 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | N24 | sing | 1.39Å | 1.43Å | |
| C21 | N22 | sing | 1.36Å | 1.35Å | Aromatic |
| N23 | N22 | sing | 1.40Å | 1.36Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N22 | H13 | sing | 0.97Å | 1.00Å | |
| N24 | H14 | sing | 0.97Å | 1.00Å | |
| N24 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 120.2° | 120.2° |
| C07 | C08 | C03 | 120.9° | 119.9° |
| C08 | C07 | H6 | 119.9° | 119.9° |
| C07 | C08 | H7 | 119.5° | 120.1° |
| C07 | C06 | C05 | 119.5° | 120.3° |
| C07 | C06 | H5 | 120.2° | 119.9° |
| C06 | C07 | H6 | 119.9° | 119.9° |
| C08 | C03 | C02 | 115.7° | 120.1° |
| C08 | C03 | C04 | 119.2° | 119.7° |
| C03 | C08 | H7 | 119.6° | 120.1° |
| N01 | C02 | C03 | 179.2° | 179.9° |
| C02 | C03 | C04 | 125.1° | 120.2° |
| C06 | C05 | C04 | 121.1° | 120.2° |
| C06 | C05 | H4 | 119.5° | 119.9° |
| C05 | C06 | H5 | 120.2° | 119.9° |
| C03 | C04 | C05 | 119.1° | 119.9° |
| C03 | C04 | C09 | 126.7° | 120.0° |
| C05 | C04 | C09 | 114.2° | 120.1° |
| C04 | C05 | H4 | 119.4° | 119.9° |
| C04 | C09 | N10 | 115.9° | 109.5° |
| C04 | C09 | H8 | 107.8° | 109.4° |
| C04 | C09 | H9 | 107.8° | 109.5° |
| C17 | C18 | N10 | 107.4° | 109.9° |
| C18 | C17 | C16 | 108.2° | 107.0° |
| C18 | C17 | H2 | 125.9° | 126.5° |
| C17 | C18 | H12 | 126.3° | 125.1° |
| C18 | N10 | C09 | 124.7° | 125.1° |
| C18 | N10 | C11 | 110.8° | 109.9° |
| N10 | C18 | H12 | 126.3° | 125.0° |
| C17 | C16 | C11 | 105.1° | 106.0° |
| C17 | C16 | C15 | 133.8° | 133.8° |
| C16 | C17 | H2 | 125.9° | 126.5° |
| C09 | N10 | C11 | 124.5° | 125.1° |
| N10 | C09 | H8 | 107.8° | 109.5° |
| N10 | C09 | H9 | 107.9° | 109.5° |
| N10 | C11 | C16 | 108.5° | 107.2° |
| N10 | C11 | C12 | 131.9° | 133.4° |
| C11 | C16 | C15 | 121.0° | 120.2° |
| C16 | C11 | C12 | 119.7° | 119.4° |
| C16 | C15 | C14 | 119.5° | 119.9° |
| C16 | C15 | H1 | 120.3° | 120.0° |
| C11 | C12 | C13 | 118.8° | 119.7° |
| C11 | C12 | H10 | 120.6° | 120.1° |
| C15 | C14 | C13 | 119.0° | 120.4° |
| C14 | C15 | H1 | 120.3° | 120.1° |
| C15 | C14 | H11 | 120.5° | 119.8° |
| C12 | C13 | C14 | 121.9° | 120.4° |
| C12 | C13 | C19 | 117.3° | 119.8° |
| C13 | C12 | H10 | 120.6° | 120.2° |
| C14 | C13 | C19 | 120.6° | 119.8° |
| C13 | C14 | H11 | 120.5° | 119.8° |
| C13 | C19 | C20 | 127.6° | 125.9° |
| C13 | C19 | N23 | 123.1° | 126.0° |
| C19 | C20 | C21 | 106.3° | 107.8° |
| C20 | C19 | N23 | 109.1° | 108.1° |
| C19 | C20 | H3 | 126.8° | 126.2° |
| C20 | C21 | N24 | 127.9° | 126.2° |
| C20 | C21 | N22 | 107.1° | 107.7° |
| C21 | C20 | H3 | 126.9° | 126.0° |
| C19 | N23 | N22 | 108.3° | 108.4° |
| N24 | C21 | N22 | 125.0° | 126.1° |
| C21 | N24 | H14 | 109.5° | 120.0° |
| C21 | N24 | H15 | 109.5° | 120.0° |
| C21 | N22 | N23 | 109.2° | 108.0° |
| C21 | N22 | H13 | 125.4° | 125.9° |
| N23 | N22 | H13 | 125.4° | 126.1° |
| H8 | C09 | H9 | 109.5° | 109.5° |
| H14 | N24 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H6 | 180.0° | 179.5° |
| C07 | C08 | C03 | H7 | 180.0° | 179.6° |
| C07 | C08 | C03 | C02 | 179.7° | 179.7° |
| C08 | C07 | C06 | C05 | 0.3° | 0.3° |
| C07 | C08 | C03 | C04 | 0.1° | 0.5° |
| C08 | C07 | C06 | H5 | 179.7° | 179.8° |
| C06 | C07 | C08 | C03 | 0.3° | 0.5° |
| C07 | C06 | C05 | H5 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.1° | 0.0° |
| C07 | C06 | C05 | H4 | 179.9° | 180.0° |
| C06 | C07 | C08 | H7 | 179.7° | 179.9° |
| C08 | C03 | C02 | N01 | 26.0° | 140.7° |
| C08 | C03 | C02 | C04 | 179.6° | 179.8° |
| C08 | C03 | C04 | C05 | 0.0° | 0.2° |
| C08 | C03 | C04 | C09 | 179.7° | 179.8° |
| C03 | C08 | C07 | H6 | 179.7° | 180.0° |
| N01 | C02 | C03 | C04 | 154.4° | 39.0° |
| C02 | C03 | C04 | C05 | 179.5° | 180.0° |
| C02 | C03 | C04 | C09 | 0.1° | 0.0° |
| C02 | C03 | C08 | H7 | 0.3° | 0.2° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | C04 | H4 | 180.0° | 180.0° |
| C06 | C05 | C04 | C09 | 179.7° | 180.0° |
| C05 | C06 | C07 | H6 | 179.7° | 179.8° |
| C03 | C04 | C05 | C09 | 179.7° | 180.0° |
| C03 | C04 | C09 | N10 | 0.1° | 85.0° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C04 | C03 | C08 | H7 | 179.9° | 180.0° |
| C03 | C04 | C09 | H8 | 121.0° | 155.0° |
| C03 | C04 | C09 | H9 | 120.8° | 35.0° |
| C05 | C04 | C09 | N10 | 179.5° | 95.0° |
| C04 | C05 | C06 | H5 | 179.9° | 180.0° |
| C05 | C04 | C09 | H8 | 58.6° | 25.0° |
| C05 | C04 | C09 | H9 | 59.6° | 145.0° |
| C04 | C09 | N10 | C18 | 91.8° | 95.0° |
| C04 | C09 | N10 | H8 | 120.9° | 120.0° |
| C04 | C09 | N10 | H9 | 120.9° | 120.0° |
| C04 | C09 | N10 | C11 | 88.5° | 85.0° |
| C09 | C04 | C05 | H4 | 0.3° | 0.1° |
| C04 | C09 | H8 | H9 | 117.1° | 120.0° |
| C17 | C18 | N10 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | H2 | 180.0° | 180.0° |
| C17 | C18 | N10 | C09 | 179.8° | 180.0° |
| C17 | C18 | N10 | C11 | 0.4° | 0.0° |
| C18 | C17 | C16 | C11 | 0.4° | 0.0° |
| C18 | C17 | C16 | C15 | 179.9° | 179.7° |
| N10 | C18 | C17 | C16 | 0.5° | 0.0° |
| C18 | N10 | C09 | C11 | 179.8° | 180.0° |
| C18 | N10 | C11 | C16 | 0.2° | 0.0° |
| C18 | N10 | C11 | C12 | 179.8° | 179.9° |
| N10 | C18 | C17 | H2 | 179.5° | 180.0° |
| C18 | N10 | C09 | H8 | 29.1° | 145.1° |
| C18 | N10 | C09 | H9 | 147.3° | 25.0° |
| C17 | C16 | C11 | N10 | 0.1° | 0.0° |
| C17 | C16 | C11 | C15 | 179.6° | 179.7° |
| C17 | C16 | C11 | C12 | 179.5° | 179.9° |
| C17 | C16 | C15 | C14 | 179.8° | 179.9° |
| C17 | C16 | C15 | H1 | 0.2° | 0.1° |
| C16 | C17 | C18 | H12 | 179.5° | 180.0° |
| C09 | N10 | C11 | C16 | 180.0° | 180.0° |
| C09 | N10 | C11 | C12 | 0.4° | 0.1° |
| N10 | C09 | H8 | H9 | 117.1° | 120.0° |
| C09 | N10 | C18 | H12 | 0.2° | 0.0° |
| N10 | C11 | C16 | C12 | 179.7° | 179.9° |
| N10 | C11 | C16 | C15 | 179.7° | 179.7° |
| N10 | C11 | C12 | C13 | 179.3° | 179.9° |
| C11 | N10 | C09 | H8 | 150.6° | 35.0° |
| C11 | N10 | C09 | H9 | 32.5° | 155.0° |
| N10 | C11 | C12 | H10 | 0.7° | 0.1° |
| C11 | N10 | C18 | H12 | 179.6° | 180.0° |
| C11 | C16 | C15 | C14 | 0.4° | 0.2° |
| C16 | C11 | C12 | C13 | 1.1° | 0.0° |
| C11 | C16 | C15 | H1 | 179.6° | 179.7° |
| C11 | C16 | C17 | H2 | 179.6° | 180.0° |
| C16 | C11 | C12 | H10 | 178.9° | 180.0° |
| C15 | C16 | C11 | C12 | 0.0° | 0.2° |
| C16 | C15 | C14 | H1 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C16 | C17 | H2 | 0.2° | 0.3° |
| C16 | C15 | C14 | H11 | 179.7° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.8° | 0.2° |
| C11 | C12 | C13 | C19 | 177.4° | 180.0° |
| C15 | C14 | C13 | C12 | 1.4° | 0.2° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C19 | 176.9° | 180.0° |
| C12 | C13 | C14 | C19 | 175.5° | 179.8° |
| C12 | C13 | C19 | C20 | 158.6° | 180.0° |
| C12 | C13 | C19 | N23 | 15.1° | 0.1° |
| C12 | C13 | C14 | H11 | 178.6° | 179.8° |
| C14 | C13 | C19 | C20 | 17.1° | 0.2° |
| C14 | C13 | C19 | N23 | 169.3° | 179.7° |
| C13 | C14 | C15 | H1 | 179.7° | 179.9° |
| C14 | C13 | C12 | H10 | 178.2° | 179.8° |
| C13 | C19 | C20 | N23 | 174.4° | 179.9° |
| C13 | C19 | C20 | C21 | 176.4° | 179.9° |
| C13 | C19 | N23 | N22 | 176.4° | 180.0° |
| C13 | C19 | C20 | H3 | 3.6° | 0.2° |
| C19 | C13 | C12 | H10 | 2.6° | 0.0° |
| C19 | C13 | C14 | H11 | 3.2° | 0.0° |
| C19 | C20 | C21 | H3 | 180.0° | 179.7° |
| C19 | C20 | C21 | N24 | 178.7° | 180.0° |
| C19 | C20 | C21 | N22 | 1.6° | 0.0° |
| C20 | C19 | N23 | N22 | 1.8° | 0.0° |
| C21 | C20 | C19 | N23 | 2.1° | 0.0° |
| C20 | C21 | N24 | N22 | 179.7° | 180.0° |
| C20 | C21 | N22 | N23 | 0.5° | 0.0° |
| C20 | C21 | N22 | H13 | 179.5° | 180.0° |
| C20 | C21 | N24 | H14 | 180.0° | 0.0° |
| C20 | C21 | N24 | H15 | 60.0° | 180.0° |
| C19 | N23 | N22 | C21 | 0.7° | 0.0° |
| N23 | C19 | C20 | H3 | 178.0° | 179.7° |
| C19 | N23 | N22 | H13 | 179.2° | 180.0° |
| N24 | C21 | N22 | N23 | 179.7° | 180.0° |
| N24 | C21 | C20 | H3 | 1.3° | 0.3° |
| N24 | C21 | N22 | H13 | 0.2° | 0.0° |
| C21 | N24 | H14 | H15 | 120.0° | 180.0° |
| C21 | N22 | N23 | H13 | 180.0° | 180.0° |
| N22 | C21 | C20 | H3 | 178.4° | 179.7° |
| N22 | C21 | N24 | H14 | 0.4° | 180.0° |
| N22 | C21 | N24 | H15 | 119.6° | 0.0° |
| H1 | C15 | C14 | H11 | 0.3° | 0.1° |
| H2 | C17 | C18 | H12 | 0.5° | 0.0° |
| H4 | C05 | C06 | H5 | 0.1° | 0.1° |
| H5 | C06 | C07 | H6 | 0.3° | 0.3° |
| H6 | C07 | C08 | H7 | 0.3° | 0.4° |
