4DE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | O4 | sing | 1.35Å | 1.38Å | |
| C2 | C1 | sing | 1.47Å | 1.47Å | |
| O4 | C5 | sing | 1.45Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.11Å | |
| C1 | C7 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C7 | N9 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| N9 | N10 | sing | 1.40Å | 1.36Å | Aromatic |
| N10 | C12 | sing | 1.34Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| C11 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.39Å | |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| O17 | C18 | sing | 1.43Å | 1.43Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C2 | O4 | 124.3° | 120.0° |
| O3 | C2 | C1 | 123.1° | 120.0° |
| O4 | C2 | C1 | 112.5° | 120.0° |
| C2 | O4 | C5 | 123.3° | 120.0° |
| C2 | C1 | C7 | 130.9° | 126.4° |
| C2 | C1 | C12 | 124.7° | 126.5° |
| O4 | C5 | C6 | 110.5° | 109.5° |
| O4 | C5 | H51 | 111.8° | 109.5° |
| O4 | C5 | H52 | 111.8° | 109.4° |
| C6 | C5 | H51 | 111.9° | 109.4° |
| C6 | C5 | H52 | 111.8° | 109.4° |
| C5 | C6 | H61 | 111.9° | 109.5° |
| C5 | C6 | H62 | 110.5° | 109.5° |
| C5 | C6 | H63 | 111.8° | 109.5° |
| H51 | C5 | H52 | 98.6° | 109.5° |
| H61 | C6 | H62 | 111.8° | 109.4° |
| H61 | C6 | H63 | 98.6° | 109.5° |
| H62 | C6 | H63 | 111.8° | 109.4° |
| C7 | C1 | C12 | 104.4° | 107.1° |
| C1 | C7 | C8 | 131.6° | 126.0° |
| C1 | C7 | N9 | 109.9° | 108.0° |
| C1 | C12 | N10 | 107.9° | 107.4° |
| C1 | C12 | C13 | 127.7° | 126.3° |
| C8 | C7 | N9 | 118.4° | 126.0° |
| C7 | C8 | H81 | 104.5° | 109.4° |
| C7 | C8 | H82 | 131.7° | 109.5° |
| C7 | C8 | H83 | 104.5° | 109.5° |
| C7 | N9 | N10 | 109.2° | 108.9° |
| H81 | C8 | H82 | 104.5° | 109.5° |
| H81 | C8 | H83 | 104.5° | 109.4° |
| H82 | C8 | H83 | 104.5° | 109.5° |
| N9 | N10 | C12 | 108.5° | 108.5° |
| N9 | N10 | C11 | 118.9° | 125.8° |
| C12 | N10 | C11 | 132.5° | 125.7° |
| N10 | C12 | C13 | 124.4° | 126.3° |
| N10 | C11 | C14 | 117.5° | 120.0° |
| N10 | C11 | C20 | 124.1° | 120.0° |
| C12 | C13 | H131 | 105.8° | 109.4° |
| C12 | C13 | H132 | 127.7° | 109.5° |
| C12 | C13 | H133 | 105.8° | 109.5° |
| H131 | C13 | H132 | 105.8° | 109.4° |
| H131 | C13 | H133 | 103.5° | 109.5° |
| H132 | C13 | H133 | 105.9° | 109.5° |
| C14 | C11 | C20 | 118.4° | 120.0° |
| C11 | C14 | C15 | 121.0° | 120.0° |
| C11 | C14 | H14 | 119.9° | 120.0° |
| C11 | C20 | C19 | 120.5° | 120.0° |
| C11 | C20 | H20 | 119.7° | 120.0° |
| C15 | C14 | H14 | 119.1° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | C19 | 119.3° | 120.0° |
| C15 | C16 | O17 | 125.0° | 120.0° |
| C19 | C16 | O17 | 115.7° | 120.0° |
| C16 | C19 | C20 | 120.5° | 120.0° |
| C16 | C19 | H19 | 119.5° | 120.0° |
| C16 | O17 | C18 | 116.4° | 106.8° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| O17 | C18 | H181 | 109.7° | 109.5° |
| O17 | C18 | H182 | 116.4° | 109.5° |
| O17 | C18 | H183 | 109.7° | 109.5° |
| H181 | C18 | H182 | 109.7° | 109.5° |
| H181 | C18 | H183 | 100.5° | 109.5° |
| H182 | C18 | H183 | 109.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | O4 | C1 | 176.1° | 179.9° |
| O3 | C2 | O4 | C5 | 76.4° | 0.0° |
| O3 | C2 | C1 | C7 | 150.1° | 90.0° |
| O3 | C2 | C1 | C12 | 31.2° | 90.2° |
| C2 | O4 | C5 | C6 | 95.2° | 180.0° |
| C2 | O4 | C5 | H51 | 30.1° | 60.0° |
| C2 | O4 | C5 | H52 | 139.6° | 60.0° |
| O4 | C2 | C1 | C7 | 33.7° | 90.1° |
| O4 | C2 | C1 | C12 | 145.0° | 89.8° |
| C1 | C2 | O4 | C5 | 107.4° | 180.0° |
| C2 | C1 | C7 | C12 | 179.0° | 179.9° |
| C2 | C1 | C7 | C8 | 1.3° | 0.1° |
| C2 | C1 | C7 | N9 | 179.7° | 180.0° |
| C2 | C1 | C12 | N10 | 179.8° | 179.8° |
| C2 | C1 | C12 | C13 | 1.0° | 0.2° |
| O4 | C5 | C6 | H51 | 125.2° | 120.0° |
| O4 | C5 | C6 | H52 | 125.3° | 119.9° |
| O4 | C5 | H51 | H52 | 117.7° | 120.0° |
| O4 | C5 | C6 | H61 | 54.8° | 180.0° |
| O4 | C5 | C6 | H62 | 180.0° | 60.0° |
| O4 | C5 | C6 | H63 | 54.7° | 60.0° |
| C6 | C5 | H51 | H52 | 117.8° | 120.0° |
| C5 | C6 | H61 | H62 | 124.5° | 120.0° |
| C5 | C6 | H61 | H63 | 117.8° | 120.0° |
| C5 | C6 | H62 | H63 | 125.3° | 120.0° |
| H51 | C5 | C6 | H61 | 180.0° | 60.0° |
| H51 | C5 | C6 | H62 | 54.8° | 60.0° |
| H51 | C5 | C6 | H63 | 70.5° | 180.0° |
| H52 | C5 | C6 | H61 | 70.5° | 60.0° |
| H52 | C5 | C6 | H62 | 54.7° | 180.0° |
| H52 | C5 | C6 | H63 | 180.0° | 60.0° |
| H61 | C6 | H62 | H63 | 109.5° | 120.0° |
| C1 | C7 | C8 | N9 | 178.9° | 179.9° |
| C1 | C7 | C8 | H81 | 54.7° | 89.9° |
| C1 | C7 | C8 | H82 | 180.0° | 150.1° |
| C1 | C7 | C8 | H83 | 54.8° | 30.0° |
| C1 | C7 | N9 | N10 | 0.4° | 0.1° |
| C7 | C1 | C12 | N10 | 0.7° | 0.4° |
| C7 | C1 | C12 | C13 | 179.9° | 179.9° |
| C12 | C1 | C7 | C8 | 179.7° | 179.8° |
| C12 | C1 | C7 | N9 | 0.7° | 0.2° |
| C1 | C12 | N10 | N9 | 0.5° | 0.4° |
| C1 | C12 | N10 | C13 | 179.2° | 179.6° |
| C1 | C12 | N10 | C11 | 179.9° | 179.9° |
| C1 | C12 | C13 | H131 | 54.7° | 90.4° |
| C1 | C12 | C13 | H132 | 180.0° | 29.5° |
| C1 | C12 | C13 | H133 | 54.7° | 149.5° |
| C7 | C8 | H81 | H82 | 140.9° | 120.0° |
| C7 | C8 | H81 | H83 | 109.5° | 120.0° |
| C7 | C8 | H82 | H83 | 125.2° | 120.1° |
| C8 | C7 | N9 | N10 | 179.6° | 180.0° |
| N9 | C7 | C8 | H81 | 126.4° | 90.0° |
| N9 | C7 | C8 | H82 | 1.1° | 30.0° |
| N9 | C7 | C8 | H83 | 124.2° | 150.1° |
| C7 | N9 | N10 | C12 | 0.0° | 0.3° |
| C7 | N9 | N10 | C11 | 179.5° | 180.0° |
| H81 | C8 | H82 | H83 | 109.5° | 120.0° |
| N9 | N10 | C12 | C11 | 179.4° | 179.7° |
| N9 | N10 | C12 | C13 | 179.7° | 180.0° |
| N9 | N10 | C11 | C14 | 80.5° | 139.7° |
| N9 | N10 | C11 | C20 | 99.3° | 40.0° |
| N10 | C12 | C13 | H131 | 124.4° | 90.1° |
| N10 | C12 | C13 | H132 | 0.9° | 150.0° |
| N10 | C12 | C13 | H133 | 126.2° | 30.0° |
| C12 | N10 | C11 | C14 | 98.8° | 40.0° |
| C12 | N10 | C11 | C20 | 81.3° | 140.3° |
| C11 | N10 | C12 | C13 | 0.8° | 0.3° |
| N10 | C11 | C14 | C20 | 179.8° | 179.7° |
| N10 | C11 | C14 | C15 | 179.8° | 179.7° |
| N10 | C11 | C14 | H14 | 0.2° | 0.3° |
| N10 | C11 | C20 | C19 | 179.7° | 180.0° |
| N10 | C11 | C20 | H20 | 0.3° | 0.0° |
| C12 | C13 | H131 | H132 | 137.8° | 119.9° |
| C12 | C13 | H131 | H133 | 111.1° | 120.1° |
| C12 | C13 | H132 | H133 | 125.3° | 120.0° |
| H131 | C13 | H132 | H133 | 109.5° | 120.0° |
| C11 | C14 | C15 | H14 | 180.0° | 179.5° |
| C11 | C14 | C15 | C16 | 0.1° | 0.5° |
| C11 | C14 | C15 | H15 | 179.9° | 179.7° |
| C14 | C11 | C20 | C19 | 0.1° | 0.3° |
| C14 | C11 | C20 | H20 | 179.9° | 179.7° |
| C20 | C11 | C14 | C15 | 0.0° | 0.6° |
| C20 | C11 | C14 | H14 | 180.0° | 180.0° |
| C11 | C20 | C19 | C16 | 0.1° | 0.0° |
| C11 | C20 | C19 | H20 | 180.0° | 180.0° |
| C11 | C20 | C19 | H19 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | C19 | 0.2° | 0.2° |
| C14 | C15 | C16 | O17 | 179.5° | 179.7° |
| H14 | C14 | C15 | C16 | 179.9° | 180.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.3° |
| C15 | C16 | C19 | O17 | 179.7° | 179.9° |
| C15 | C16 | C19 | C20 | 0.1° | 0.1° |
| C15 | C16 | C19 | H19 | 180.0° | 180.0° |
| C15 | C16 | O17 | C18 | 89.3° | 0.0° |
| H15 | C15 | C16 | C19 | 179.8° | 180.0° |
| H15 | C15 | C16 | O17 | 0.5° | 0.0° |
| C16 | C19 | C20 | H19 | 180.0° | 180.0° |
| C16 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C16 | O17 | C18 | 90.4° | 180.0° |
| O17 | C16 | C19 | C20 | 179.6° | 180.0° |
| O17 | C16 | C19 | H19 | 0.3° | 0.0° |
| C16 | O17 | C18 | H181 | 54.8° | 180.0° |
| C16 | O17 | C18 | H182 | 180.0° | 60.0° |
| C16 | O17 | C18 | H183 | 54.7° | 59.9° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| O17 | C18 | H181 | H182 | 129.0° | 120.0° |
| O17 | C18 | H181 | H183 | 115.5° | 120.1° |
| O17 | C18 | H182 | H183 | 125.3° | 120.0° |
| H181 | C18 | H182 | H183 | 109.5° | 120.0° |
