E37
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | O4E | sing | 1.34Å | 1.24Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| O1 | C6 | doub | 1.21Å | 1.20Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C7 | N2 | sing | 1.47Å | 1.45Å | |
| C6 | N1 | sing | 1.35Å | 1.42Å | |
| N2 | C11 | sing | 1.35Å | 1.42Å | |
| C11 | O2 | doub | 1.22Å | 1.20Å | |
| C11 | C27 | sing | 1.48Å | 1.51Å | |
| C28 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | C15 | sing | 1.37Å | 1.39Å | Aromatic |
| C27 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C17 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.38Å | |
| C19 | C18 | doub | 1.35Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.64Å | Aromatic |
| C18 | S7 | sing | 1.76Å | 1.65Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.35Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C21 | sing | 1.39Å | 1.31Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.51Å | |
| C20 | C29 | doub | 1.35Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.35Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| S7 | C29 | sing | 1.71Å | 1.66Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| O4E | H8 | sing | 0.97Å | 0.95Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C10 | C9 | 110.8° | 120.0° |
| O4 | C10 | O4E | 138.6° | 120.0° |
| C9 | C10 | O4E | 110.6° | 120.1° |
| C10 | C9 | C8 | 112.9° | 109.5° |
| C10 | C9 | H6 | 108.6° | 109.4° |
| C10 | C9 | H7 | 108.6° | 109.5° |
| C10 | O4E | H8 | 109.5° | 117.1° |
| C9 | C8 | C7 | 109.2° | 109.5° |
| C9 | C8 | H4 | 109.5° | 109.5° |
| C9 | C8 | H5 | 109.6° | 109.5° |
| C8 | C9 | H6 | 108.6° | 109.5° |
| C8 | C9 | H7 | 108.6° | 109.5° |
| C8 | C7 | C6 | 112.8° | 109.5° |
| C8 | C7 | N2 | 106.9° | 109.5° |
| C8 | C7 | H3 | 108.4° | 109.4° |
| C7 | C8 | H4 | 109.6° | 109.4° |
| C7 | C8 | H5 | 109.6° | 109.5° |
| O1 | C6 | C7 | 121.7° | 120.0° |
| O1 | C6 | N1 | 117.7° | 120.0° |
| C6 | C7 | N2 | 111.5° | 109.5° |
| C7 | C6 | N1 | 120.6° | 120.0° |
| C6 | C7 | H3 | 108.1° | 109.5° |
| C7 | N2 | C11 | 118.6° | 120.0° |
| N2 | C7 | H3 | 109.1° | 109.5° |
| C7 | N2 | H9 | 120.7° | 120.0° |
| C6 | N1 | H1 | 120.0° | 120.0° |
| C6 | N1 | H2 | 120.0° | 120.0° |
| N2 | C11 | O2 | 118.4° | 120.0° |
| N2 | C11 | C27 | 120.8° | 120.0° |
| C11 | N2 | H9 | 120.7° | 120.0° |
| O2 | C11 | C27 | 120.7° | 120.0° |
| C11 | C27 | C28 | 120.9° | 120.0° |
| C11 | C27 | C14 | 119.7° | 120.0° |
| C27 | C28 | C15 | 119.8° | 120.0° |
| C28 | C27 | C14 | 119.3° | 120.0° |
| C27 | C28 | H10 | 120.1° | 120.0° |
| C28 | C15 | C16 | 120.4° | 120.0° |
| C15 | C28 | H10 | 120.1° | 119.9° |
| C28 | C15 | H11 | 119.8° | 120.0° |
| C27 | C14 | C17 | 120.9° | 120.0° |
| C27 | C14 | H13 | 119.5° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C15 | C16 | C18 | 120.4° | 120.0° |
| C16 | C15 | H11 | 119.8° | 120.0° |
| C14 | C17 | C16 | 119.7° | 120.0° |
| C14 | C17 | H12 | 120.1° | 120.0° |
| C17 | C14 | H13 | 119.5° | 120.0° |
| C17 | C16 | C18 | 119.4° | 120.0° |
| C16 | C17 | H12 | 120.1° | 120.0° |
| C16 | C18 | C19 | 123.9° | 125.2° |
| C16 | C18 | S7 | 126.3° | 125.3° |
| C18 | C19 | C20 | 109.6° | 113.5° |
| C19 | C18 | S7 | 109.2° | 109.5° |
| C18 | C19 | H14 | 125.2° | 123.2° |
| C19 | C20 | C21 | 124.2° | 122.8° |
| C19 | C20 | C29 | 109.7° | 114.5° |
| C20 | C19 | H14 | 125.2° | 123.3° |
| C18 | S7 | C29 | 102.3° | 91.7° |
| C26 | C25 | C24 | 116.9° | 120.1° |
| C25 | C26 | C21 | 123.8° | 119.8° |
| C26 | C25 | H19 | 121.6° | 119.9° |
| C25 | C26 | H20 | 118.1° | 120.1° |
| C25 | C24 | C23 | 119.3° | 120.2° |
| C25 | C24 | H18 | 120.3° | 119.9° |
| C24 | C25 | H19 | 121.5° | 120.0° |
| C26 | C21 | C20 | 117.0° | 120.1° |
| C26 | C21 | C22 | 123.9° | 119.8° |
| C21 | C26 | H20 | 118.1° | 120.1° |
| C21 | C20 | C29 | 126.1° | 122.7° |
| C20 | C21 | C22 | 119.0° | 120.1° |
| C20 | C29 | S7 | 109.1° | 110.7° |
| C20 | C29 | H15 | 125.5° | 124.7° |
| C21 | C22 | C23 | 117.1° | 119.8° |
| C21 | C22 | H16 | 121.5° | 120.1° |
| C24 | C23 | C22 | 119.0° | 120.2° |
| C24 | C23 | H17 | 120.5° | 119.9° |
| C23 | C24 | H18 | 120.3° | 119.9° |
| S7 | C29 | H15 | 125.5° | 124.6° |
| C23 | C22 | H16 | 121.5° | 120.1° |
| C22 | C23 | H17 | 120.5° | 119.9° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C10 | C9 | O4E | 179.6° | 180.0° |
| O4 | C10 | C9 | C8 | 20.7° | 0.0° |
| O4 | C10 | C9 | H6 | 141.1° | 120.0° |
| O4 | C10 | C9 | H7 | 99.9° | 120.0° |
| O4 | C10 | O4E | H8 | 0.0° | 0.1° |
| C10 | C9 | C8 | H6 | 120.5° | 120.0° |
| C10 | C9 | C8 | H7 | 120.5° | 120.0° |
| C10 | C9 | C8 | C7 | 86.8° | 180.0° |
| C10 | C9 | C8 | H4 | 153.2° | 60.0° |
| C10 | C9 | C8 | H5 | 33.1° | 60.0° |
| C10 | C9 | H6 | H7 | 118.4° | 120.0° |
| C9 | C10 | O4E | H8 | 179.4° | 179.9° |
| O4E | C10 | C9 | C8 | 158.9° | 180.0° |
| O4E | C10 | C9 | H6 | 38.4° | 60.0° |
| O4E | C10 | C9 | H7 | 80.6° | 60.0° |
| C9 | C8 | C7 | H4 | 119.9° | 120.0° |
| C9 | C8 | C7 | H5 | 120.0° | 120.0° |
| C9 | C8 | C7 | C6 | 175.4° | 175.0° |
| C9 | C8 | C7 | N2 | 61.8° | 65.0° |
| C9 | C8 | C7 | H3 | 55.7° | 55.0° |
| C9 | C8 | H4 | H5 | 120.1° | 120.0° |
| C8 | C9 | H6 | H7 | 118.4° | 120.0° |
| C8 | C7 | C6 | O1 | 39.7° | 120.0° |
| C8 | C7 | C6 | N2 | 120.3° | 120.0° |
| C8 | C7 | C6 | H3 | 119.9° | 120.0° |
| C8 | C7 | N2 | H3 | 117.0° | 120.0° |
| C8 | C7 | C6 | N1 | 140.8° | 60.3° |
| C8 | C7 | N2 | C11 | 134.6° | 154.9° |
| C7 | C8 | H4 | H5 | 120.1° | 120.0° |
| C7 | C8 | C9 | H6 | 33.7° | 60.0° |
| C7 | C8 | C9 | H7 | 152.7° | 60.0° |
| C8 | C7 | N2 | H9 | 45.4° | 25.0° |
| O1 | C6 | C7 | N1 | 179.5° | 179.7° |
| O1 | C6 | C7 | N2 | 159.9° | 0.0° |
| O1 | C6 | N1 | H1 | 0.0° | 0.0° |
| O1 | C6 | N1 | H2 | 180.0° | 180.0° |
| O1 | C6 | C7 | H3 | 80.2° | 120.0° |
| C6 | C7 | N2 | H3 | 119.3° | 120.0° |
| C6 | C7 | N2 | C11 | 101.6° | 85.0° |
| C7 | C6 | N1 | H1 | 179.5° | 179.7° |
| C7 | C6 | N1 | H2 | 0.5° | 0.3° |
| C6 | C7 | C8 | H4 | 55.4° | 65.0° |
| C6 | C7 | C8 | H5 | 64.7° | 55.0° |
| C6 | C7 | N2 | H9 | 78.4° | 95.0° |
| N2 | C7 | C6 | N1 | 20.6° | 179.7° |
| C7 | N2 | C11 | H9 | 180.0° | 179.9° |
| C7 | N2 | C11 | O2 | 1.9° | 0.1° |
| C7 | N2 | C11 | C27 | 177.9° | 180.0° |
| N2 | C7 | C8 | H4 | 178.3° | 55.0° |
| N2 | C7 | C8 | H5 | 58.2° | 175.0° |
| C6 | N1 | H1 | H2 | 180.0° | 180.0° |
| N1 | C6 | C7 | H3 | 99.3° | 59.7° |
| N2 | C11 | O2 | C27 | 176.0° | 179.9° |
| N2 | C11 | C27 | C28 | 17.8° | 0.4° |
| N2 | C11 | C27 | C14 | 165.2° | 180.0° |
| C11 | N2 | C7 | H3 | 17.6° | 35.0° |
| O2 | C11 | C27 | C28 | 158.1° | 179.7° |
| O2 | C11 | C27 | C14 | 18.9° | 0.1° |
| O2 | C11 | N2 | H9 | 178.1° | 180.0° |
| C11 | C27 | C28 | C14 | 177.0° | 179.7° |
| C11 | C27 | C28 | C15 | 177.9° | 180.0° |
| C11 | C27 | C14 | C17 | 177.7° | 179.8° |
| C27 | C11 | N2 | H9 | 2.1° | 0.1° |
| C11 | C27 | C28 | H10 | 2.1° | 0.1° |
| C11 | C27 | C14 | H13 | 2.3° | 0.1° |
| C27 | C28 | C15 | H10 | 180.0° | 180.0° |
| C27 | C28 | C15 | C16 | 1.4° | 0.0° |
| C28 | C27 | C14 | C17 | 0.7° | 0.6° |
| C27 | C28 | C15 | H11 | 178.6° | 180.0° |
| C28 | C27 | C14 | H13 | 179.3° | 179.7° |
| C15 | C28 | C27 | C14 | 0.9° | 0.3° |
| C28 | C15 | C16 | H11 | 180.0° | 180.0° |
| C28 | C15 | C16 | C17 | 4.0° | 0.0° |
| C28 | C15 | C16 | C18 | 175.7° | 180.0° |
| C27 | C14 | C17 | H13 | 180.0° | 179.7° |
| C27 | C14 | C17 | C16 | 1.9° | 0.5° |
| C14 | C27 | C28 | H10 | 179.1° | 179.7° |
| C27 | C14 | C17 | H12 | 178.1° | 179.6° |
| C15 | C16 | C17 | C14 | 4.2° | 0.2° |
| C15 | C16 | C17 | C18 | 171.8° | 179.9° |
| C15 | C16 | C18 | C19 | 0.8° | 179.7° |
| C15 | C16 | C18 | S7 | 171.2° | 0.1° |
| C16 | C15 | C28 | H10 | 178.6° | 180.0° |
| C15 | C16 | C17 | H12 | 175.8° | 179.9° |
| C14 | C17 | C16 | H12 | 180.0° | 179.8° |
| C14 | C17 | C16 | C18 | 176.0° | 179.7° |
| C17 | C16 | C18 | C19 | 171.0° | 0.4° |
| C17 | C16 | C18 | S7 | 0.6° | 180.0° |
| C17 | C16 | C15 | H11 | 176.0° | 179.9° |
| C16 | C17 | C14 | H13 | 178.1° | 179.8° |
| C16 | C18 | C19 | S7 | 171.8° | 179.7° |
| C16 | C18 | C19 | C20 | 175.0° | 180.0° |
| C16 | C18 | S7 | C29 | 174.2° | 180.0° |
| C18 | C16 | C15 | H11 | 4.3° | 0.0° |
| C18 | C16 | C17 | H12 | 4.0° | 0.1° |
| C16 | C18 | C19 | H14 | 5.0° | 0.1° |
| C18 | C19 | C20 | H14 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 179.4° | 180.0° |
| C18 | C19 | C20 | C29 | 2.6° | 0.1° |
| C19 | C18 | S7 | C29 | 2.6° | 0.3° |
| C20 | C19 | C18 | S7 | 3.2° | 0.3° |
| C19 | C20 | C21 | C26 | 13.6° | 0.4° |
| C19 | C20 | C21 | C29 | 177.6° | 180.0° |
| C19 | C20 | C21 | C22 | 169.3° | 180.0° |
| C19 | C20 | C29 | S7 | 0.8° | 0.2° |
| C19 | C20 | C29 | H15 | 179.2° | 180.0° |
| C18 | S7 | C29 | C20 | 0.9° | 0.3° |
| S7 | C18 | C19 | H14 | 176.8° | 179.8° |
| C18 | S7 | C29 | H15 | 179.1° | 179.9° |
| C26 | C25 | C24 | H19 | 180.0° | 179.5° |
| C25 | C26 | C21 | H20 | 180.0° | 179.4° |
| C25 | C26 | C21 | C20 | 178.9° | 179.8° |
| C25 | C26 | C21 | C22 | 1.9° | 0.6° |
| C26 | C25 | C24 | C23 | 0.7° | 0.3° |
| C26 | C25 | C24 | H18 | 179.2° | 179.7° |
| C24 | C25 | C26 | C21 | 0.5° | 0.6° |
| C25 | C24 | C23 | H18 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.7° | 0.0° |
| C25 | C24 | C23 | H17 | 179.3° | 180.0° |
| C24 | C25 | C26 | H20 | 179.5° | 179.9° |
| C26 | C21 | C20 | C22 | 177.1° | 179.7° |
| C26 | C21 | C20 | C29 | 164.0° | 179.7° |
| C26 | C21 | C22 | C23 | 1.9° | 0.3° |
| C26 | C21 | C22 | H16 | 178.1° | 179.7° |
| C21 | C26 | C25 | H19 | 179.5° | 180.0° |
| C21 | C20 | C29 | S7 | 178.7° | 179.8° |
| C20 | C21 | C22 | C23 | 178.8° | 180.0° |
| C21 | C20 | C19 | H14 | 0.6° | 0.0° |
| C21 | C20 | C29 | H15 | 1.3° | 0.1° |
| C20 | C21 | C22 | H16 | 1.2° | 0.1° |
| C20 | C21 | C26 | H20 | 1.1° | 0.4° |
| C29 | C20 | C21 | C22 | 13.1° | 0.0° |
| C20 | C29 | S7 | H15 | 180.0° | 179.8° |
| C29 | C20 | C19 | H14 | 177.4° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.0° |
| C21 | C22 | C23 | H16 | 180.0° | 180.0° |
| C21 | C22 | C23 | H17 | 179.4° | 180.0° |
| C22 | C21 | C26 | H20 | 178.0° | 179.9° |
| C24 | C23 | C22 | H17 | 180.0° | 180.0° |
| C24 | C23 | C22 | H16 | 179.5° | 180.0° |
| C23 | C24 | C25 | H19 | 179.3° | 179.7° |
| C22 | C23 | C24 | H18 | 179.3° | 179.9° |
| H3 | C7 | C8 | H4 | 64.2° | 175.0° |
| H3 | C7 | C8 | H5 | 175.7° | 65.0° |
| H3 | C7 | N2 | H9 | 162.4° | 144.9° |
| H4 | C8 | C9 | H6 | 86.3° | NaN° |
| H4 | C8 | C9 | H7 | 32.7° | 60.0° |
| H5 | C8 | C9 | H6 | 153.6° | 60.0° |
| H5 | C8 | C9 | H7 | 87.4° | 180.0° |
| H10 | C28 | C15 | H11 | 1.4° | 0.1° |
| H12 | C17 | C14 | H13 | 1.9° | 0.1° |
| H16 | C22 | C23 | H17 | 0.6° | 0.0° |
| H17 | C23 | C24 | H18 | 0.7° | 0.0° |
| H18 | C24 | C25 | H19 | 0.8° | 0.2° |
| H19 | C25 | C26 | H20 | 0.6° | 0.6° |
