E9R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C8 | doub | 1.21Å | 1.25Å | |
| C8 | O4 | sing | 1.34Å | 1.25Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C9 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C7 | N2 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| O6 | C18 | doub | 1.22Å | 1.22Å | |
| N2 | C18 | sing | 1.35Å | 1.34Å | |
| C18 | O5 | sing | 1.35Å | 1.45Å | |
| C12 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å | |
| O5 | C13 | sing | 1.45Å | 42.89Å | |
| C13 | C14 | sing | 1.51Å | 0.00Å | |
| C14 | C15 | sing | 1.38Å | 0.00Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 0.00Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 0.00Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 0.00Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 0.00Å | Aromatic |
| C20 | C14 | doub | 1.38Å | 0.00Å | Aromatic |
| C13 | H19 | sing | 1.09Å | 0.00Å | |
| C13 | H20 | sing | 1.09Å | 0.00Å | |
| C15 | H21 | sing | 1.08Å | 0.00Å | |
| C16 | H22 | sing | 1.08Å | 0.00Å | |
| C17 | H23 | sing | 1.08Å | 0.00Å | |
| C19 | H24 | sing | 1.08Å | 0.00Å | |
| C20 | H25 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C8 | O4 | 123.1° | 120.0° |
| O2 | C8 | C7 | 118.4° | 120.0° |
| O4 | C8 | C7 | 118.5° | 120.0° |
| C8 | O4 | H18 | 109.5° | 117.0° |
| C8 | C7 | C9 | 108.9° | 109.5° |
| C8 | C7 | N2 | 116.8° | 109.4° |
| C8 | C7 | H13 | 108.9° | 109.5° |
| C7 | C9 | C10 | 110.3° | 109.4° |
| C9 | C7 | N2 | 104.2° | 109.5° |
| C9 | C7 | H13 | 108.5° | 109.5° |
| C7 | C9 | H14 | 109.3° | 109.5° |
| C7 | C9 | H15 | 109.2° | 109.5° |
| C9 | C10 | C11 | 112.8° | 109.5° |
| C9 | C10 | H7 | 108.6° | 109.5° |
| C9 | C10 | H8 | 108.6° | 109.5° |
| C10 | C9 | H14 | 109.3° | 109.4° |
| C10 | C9 | H15 | 109.3° | 109.5° |
| C7 | N2 | C18 | 128.9° | 120.0° |
| C7 | N2 | H2 | 115.6° | 120.0° |
| N2 | C7 | H13 | 109.3° | 109.4° |
| C10 | C11 | C12 | 108.8° | 109.5° |
| C11 | C10 | H7 | 108.6° | 109.5° |
| C11 | C10 | H8 | 108.6° | 109.4° |
| C10 | C11 | H9 | 109.6° | 109.4° |
| C10 | C11 | H10 | 109.7° | 109.5° |
| C11 | C12 | N1 | 111.4° | 109.5° |
| C12 | C11 | H9 | 109.6° | 109.4° |
| C12 | C11 | H10 | 109.6° | 109.5° |
| C11 | C12 | H11 | 109.0° | 109.5° |
| C11 | C12 | H12 | 109.0° | 109.4° |
| O6 | C18 | N2 | 125.3° | 120.0° |
| O6 | C18 | O5 | 116.7° | 120.0° |
| N2 | C18 | O5 | 118.0° | 120.0° |
| C18 | N2 | H2 | 115.6° | 120.0° |
| C18 | O5 | C13 | 113.1° | 117.0° |
| C12 | N1 | C5 | 120.0° | 119.1° |
| C12 | N1 | C4 | 118.9° | 119.1° |
| N1 | C12 | H11 | 109.0° | 109.5° |
| N1 | C12 | H12 | 109.0° | 109.5° |
| C5 | N1 | C4 | 121.1° | 121.8° |
| N1 | C5 | C6 | 120.9° | 120.9° |
| N1 | C5 | H4 | 119.5° | 119.5° |
| N1 | C4 | C3 | 120.3° | 120.7° |
| N1 | C4 | H1 | 119.8° | 119.6° |
| C5 | C6 | C2 | 118.9° | 119.2° |
| C5 | C6 | H3 | 120.5° | 120.4° |
| C6 | C5 | H4 | 119.5° | 119.6° |
| C4 | C3 | C2 | 119.7° | 119.1° |
| C4 | C3 | O3 | 119.8° | 120.5° |
| C3 | C4 | H1 | 119.8° | 119.7° |
| C6 | C2 | C3 | 119.0° | 118.4° |
| C6 | C2 | C1 | 120.5° | 120.8° |
| C2 | C6 | H3 | 120.5° | 120.4° |
| C2 | C3 | O3 | 120.5° | 120.5° |
| C3 | C2 | C1 | 120.6° | 120.8° |
| C3 | O3 | H17 | 109.5° | 114.0° |
| C2 | C1 | O1 | 109.4° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| O1 | C1 | H5 | 109.5° | 109.5° |
| O1 | C1 | H6 | 109.5° | 109.4° |
| C1 | O1 | H16 | 109.5° | 114.0° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| O5 | C13 | C14 | 90.0° | 109.5° |
| O5 | C13 | H19 | 90.0° | 109.4° |
| O5 | C13 | H20 | 90.0° | 109.5° |
| C13 | C14 | C15 | 90.0° | 120.0° |
| C13 | C14 | C20 | 90.0° | 120.0° |
| C14 | C13 | H19 | 90.0° | 109.5° |
| C14 | C13 | H20 | 90.0° | 109.5° |
| C14 | C15 | C16 | 90.0° | 120.0° |
| C15 | C14 | C20 | 90.0° | 120.0° |
| C14 | C15 | H21 | 90.0° | 120.0° |
| C15 | C16 | C17 | 90.0° | 120.0° |
| C16 | C15 | H21 | 90.0° | 120.0° |
| C15 | C16 | H22 | 90.0° | 120.0° |
| C16 | C17 | C19 | 90.0° | 120.0° |
| C17 | C16 | H22 | 90.0° | 120.0° |
| C16 | C17 | H23 | 90.0° | 120.0° |
| C17 | C19 | C20 | 90.0° | 120.0° |
| C19 | C17 | H23 | 90.0° | 120.1° |
| C17 | C19 | H24 | 90.0° | 119.9° |
| C19 | C20 | C14 | 90.0° | 120.0° |
| C20 | C19 | H24 | 90.0° | 120.0° |
| C19 | C20 | H25 | 90.0° | 120.0° |
| C14 | C20 | H25 | 90.0° | 120.0° |
| H19 | C13 | H20 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C8 | O4 | C7 | 179.8° | 179.9° |
| O2 | C8 | C7 | C9 | 127.4° | 120.0° |
| O2 | C8 | C7 | N2 | 115.0° | 0.0° |
| O2 | C8 | C7 | H13 | 9.3° | 120.0° |
| O2 | C8 | O4 | H18 | 0.0° | 0.1° |
| O4 | C8 | C7 | C9 | 52.5° | 60.1° |
| O4 | C8 | C7 | N2 | 65.1° | 180.0° |
| O4 | C8 | C7 | H13 | 170.6° | 60.0° |
| C8 | C7 | C9 | N2 | 125.3° | 120.0° |
| C8 | C7 | C9 | H13 | 118.3° | 120.0° |
| C8 | C7 | C9 | C10 | 173.8° | 175.0° |
| C8 | C7 | N2 | H13 | 124.1° | 120.0° |
| C8 | C7 | N2 | C18 | 5.8° | 85.0° |
| C8 | C7 | N2 | H2 | 174.2° | 95.0° |
| C8 | C7 | C9 | H14 | 53.7° | 55.1° |
| C8 | C7 | C9 | H15 | 66.1° | 65.0° |
| C7 | C8 | O4 | H18 | 179.8° | 180.0° |
| C7 | C9 | C10 | H14 | 120.1° | 120.0° |
| C7 | C9 | C10 | H15 | 120.1° | 120.0° |
| C9 | C7 | N2 | H13 | 115.8° | 120.0° |
| C7 | C9 | C10 | C11 | 169.1° | 180.0° |
| C9 | C7 | N2 | C18 | 125.9° | 155.0° |
| C9 | C7 | N2 | H2 | 54.1° | 25.0° |
| C7 | C9 | C10 | H7 | 70.4° | 60.0° |
| C7 | C9 | C10 | H8 | 48.6° | 60.0° |
| C7 | C9 | H14 | H15 | 119.6° | 120.1° |
| C10 | C9 | C7 | N2 | 48.4° | 65.0° |
| C9 | C10 | C11 | H7 | 120.5° | 120.0° |
| C9 | C10 | C11 | H8 | 120.5° | 120.0° |
| C9 | C10 | C11 | C12 | 168.7° | 180.0° |
| C9 | C10 | H7 | H8 | 118.5° | 120.0° |
| C9 | C10 | C11 | H9 | 48.8° | 60.0° |
| C9 | C10 | C11 | H10 | 71.4° | 60.0° |
| C10 | C9 | C7 | H13 | 67.9° | 55.0° |
| C10 | C9 | H14 | H15 | 119.7° | 120.0° |
| C7 | N2 | C18 | O6 | 0.2° | 0.0° |
| C7 | N2 | C18 | H2 | 180.0° | 180.0° |
| C7 | N2 | C18 | O5 | 180.0° | 180.0° |
| N2 | C7 | C9 | H14 | 71.7° | 175.1° |
| N2 | C7 | C9 | H15 | 168.6° | 55.0° |
| C10 | C11 | C12 | H9 | 119.9° | 120.0° |
| C10 | C11 | C12 | H10 | 119.9° | 120.1° |
| C10 | C11 | C12 | N1 | 177.7° | 180.0° |
| C11 | C10 | H7 | H8 | 118.4° | 120.0° |
| C10 | C11 | H9 | H10 | 120.3° | 120.0° |
| C10 | C11 | C12 | H11 | 62.0° | 59.9° |
| C10 | C11 | C12 | H12 | 57.5° | 60.0° |
| C11 | C10 | C9 | H14 | 49.0° | 60.0° |
| C11 | C10 | C9 | H15 | 70.8° | 60.0° |
| C11 | C12 | N1 | H11 | 120.3° | 120.0° |
| C11 | C12 | N1 | H12 | 120.3° | 120.0° |
| C11 | C12 | N1 | C5 | 56.4° | 90.0° |
| C11 | C12 | N1 | C4 | 124.2° | 89.8° |
| C12 | C11 | C10 | H7 | 70.8° | 60.0° |
| C12 | C11 | C10 | H8 | 48.2° | 60.0° |
| C12 | C11 | H9 | H10 | 120.3° | 120.0° |
| C11 | C12 | H11 | H12 | 119.1° | 120.0° |
| O6 | C18 | N2 | O5 | 179.8° | 179.9° |
| O6 | C18 | N2 | H2 | 179.8° | 180.0° |
| O6 | C18 | O5 | C13 | 134.4° | 0.1° |
| C18 | N2 | C7 | H13 | 118.3° | 35.0° |
| N2 | C18 | O5 | C13 | 45.4° | 180.0° |
| O5 | C18 | N2 | H2 | 0.0° | 0.0° |
| C18 | O5 | C13 | C14 | 90.0° | 180.0° |
| C18 | O5 | C13 | H19 | 90.0° | 60.1° |
| C18 | O5 | C13 | H20 | 90.0° | 59.9° |
| C12 | N1 | C5 | C4 | 179.4° | 179.7° |
| C12 | N1 | C5 | C6 | 179.4° | 179.7° |
| C12 | N1 | C4 | C3 | 179.5° | 179.8° |
| C12 | N1 | C4 | H1 | 0.5° | 0.3° |
| C12 | N1 | C5 | H4 | 0.6° | 0.3° |
| N1 | C12 | C11 | H9 | 57.8° | 60.0° |
| N1 | C12 | C11 | H10 | 62.4° | 60.0° |
| N1 | C12 | H11 | H12 | 119.1° | 120.0° |
| N1 | C5 | C6 | H4 | 180.0° | 180.0° |
| C5 | N1 | C4 | C3 | 0.1° | 0.0° |
| N1 | C5 | C6 | C2 | 0.2° | 0.1° |
| C5 | N1 | C4 | H1 | 179.9° | 180.0° |
| N1 | C5 | C6 | H3 | 179.8° | 179.9° |
| C5 | N1 | C12 | H11 | 176.7° | 150.0° |
| C5 | N1 | C12 | H12 | 63.8° | 30.0° |
| C4 | N1 | C5 | C6 | 0.0° | 0.0° |
| N1 | C4 | C3 | H1 | 180.0° | 179.9° |
| N1 | C4 | C3 | C2 | 0.0° | 0.1° |
| N1 | C4 | C3 | O3 | 179.9° | 180.0° |
| C4 | N1 | C5 | H4 | 180.0° | 180.0° |
| C4 | N1 | C12 | H11 | 3.9° | 30.3° |
| C4 | N1 | C12 | H12 | 115.5° | 150.3° |
| C5 | C6 | C2 | H3 | 180.0° | 179.9° |
| C5 | C6 | C2 | C3 | 0.4° | 0.1° |
| C5 | C6 | C2 | C1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C6 | 0.3° | 0.0° |
| C4 | C3 | C2 | O3 | 179.8° | 179.9° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C4 | C3 | O3 | H17 | 180.0° | 90.0° |
| C6 | C2 | C3 | C1 | 179.9° | 179.9° |
| C6 | C2 | C3 | O3 | 179.9° | 179.9° |
| C6 | C2 | C1 | O1 | 2.6° | 0.0° |
| C2 | C6 | C5 | H4 | 179.8° | 179.9° |
| C6 | C2 | C1 | H5 | 117.4° | 120.0° |
| C6 | C2 | C1 | H6 | 122.6° | 120.0° |
| C3 | C2 | C1 | O1 | 177.3° | 179.9° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | C6 | H3 | 179.7° | 179.9° |
| C3 | C2 | C1 | H5 | 62.7° | 60.0° |
| C3 | C2 | C1 | H6 | 57.3° | 60.0° |
| C2 | C3 | O3 | H17 | 0.1° | 90.0° |
| O3 | C3 | C2 | C1 | 0.0° | 0.0° |
| O3 | C3 | C4 | H1 | 0.1° | 0.1° |
| C2 | C1 | O1 | H5 | 120.0° | 120.0° |
| C2 | C1 | O1 | H6 | 120.0° | 120.0° |
| C1 | C2 | C6 | H3 | 0.2° | 0.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | O1 | H16 | 180.0° | 180.0° |
| O1 | C1 | H5 | H6 | 120.0° | 120.0° |
| H2 | N2 | C7 | H13 | 61.7° | 145.0° |
| H3 | C6 | C5 | H4 | 0.2° | 0.0° |
| H5 | C1 | O1 | H16 | 60.1° | 60.0° |
| H6 | C1 | O1 | H16 | 60.0° | 60.0° |
| H7 | C10 | C11 | H9 | 169.4° | 60.0° |
| H7 | C10 | C11 | H10 | 49.1° | 180.0° |
| H7 | C10 | C9 | H14 | 169.5° | 180.0° |
| H7 | C10 | C9 | H15 | 49.7° | 60.0° |
| H8 | C10 | C11 | H9 | 71.7° | 180.0° |
| H8 | C10 | C11 | H10 | 168.1° | 60.0° |
| H8 | C10 | C9 | H14 | 71.5° | 59.9° |
| H8 | C10 | C9 | H15 | 168.7° | 180.0° |
| H9 | C11 | C12 | H11 | 178.1° | 60.0° |
| H9 | C11 | C12 | H12 | 62.4° | 180.0° |
| H10 | C11 | C12 | H11 | 57.9° | NaN° |
| H10 | C11 | C12 | H12 | 177.4° | 60.0° |
| H13 | C7 | C9 | H14 | 172.0° | 65.0° |
| H13 | C7 | C9 | H15 | 52.3° | 174.9° |
| O5 | C13 | C14 | H19 | 90.0° | 120.0° |
| O5 | C13 | C14 | H20 | 90.0° | 120.0° |
| O5 | C13 | C14 | C15 | 90.0° | 90.0° |
| O5 | C13 | C14 | C20 | 90.0° | 90.3° |
| O5 | C13 | H19 | H20 | 90.0° | 120.0° |
| C13 | C14 | C15 | C20 | 90.0° | 179.7° |
| C13 | C14 | C15 | C16 | 90.0° | 180.0° |
| C13 | C14 | C20 | C19 | 90.0° | 179.8° |
| C14 | C13 | H19 | H20 | 90.0° | 120.0° |
| C13 | C14 | C15 | H21 | 90.0° | 0.0° |
| C13 | C14 | C20 | H25 | 90.0° | 0.3° |
| C14 | C15 | C16 | H21 | 90.0° | 180.0° |
| C14 | C15 | C16 | C17 | 90.0° | 0.0° |
| C15 | C14 | C20 | C19 | 90.0° | 0.5° |
| C15 | C14 | C13 | H19 | 90.0° | 30.0° |
| C15 | C14 | C13 | H20 | 90.0° | 150.0° |
| C14 | C15 | C16 | H22 | 90.0° | 180.0° |
| C15 | C14 | C20 | H25 | 90.0° | 180.0° |
| C15 | C16 | C17 | H22 | 90.0° | 180.0° |
| C15 | C16 | C17 | C19 | 90.0° | 0.0° |
| C16 | C15 | C14 | C20 | 90.0° | 0.3° |
| C15 | C16 | C17 | H23 | 90.0° | 179.9° |
| C16 | C17 | C19 | H23 | 90.0° | 179.9° |
| C16 | C17 | C19 | C20 | 90.0° | 0.2° |
| C17 | C16 | C15 | H21 | 90.0° | 179.9° |
| C16 | C17 | C19 | H24 | 90.0° | 179.9° |
| C17 | C19 | C20 | H24 | 90.0° | 179.9° |
| C17 | C19 | C20 | C14 | 90.0° | 0.4° |
| C19 | C17 | C16 | H22 | 90.0° | 179.9° |
| C17 | C19 | C20 | H25 | 90.0° | 180.0° |
| C19 | C20 | C14 | H25 | 90.0° | 179.5° |
| C20 | C19 | C17 | H23 | 90.0° | 179.9° |
| C20 | C14 | C13 | H19 | 90.0° | 149.7° |
| C20 | C14 | C13 | H20 | 90.0° | 29.7° |
| C20 | C14 | C15 | H21 | 90.0° | 179.7° |
| C14 | C20 | C19 | H24 | 90.0° | 179.7° |
| H21 | C15 | C16 | H22 | 90.0° | 0.0° |
| H22 | C16 | C17 | H23 | 90.0° | 0.1° |
| H23 | C17 | C19 | H24 | 90.0° | 0.0° |
| H24 | C19 | C20 | H25 | 90.0° | 0.1° |
