EMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C1 | C | sing | 1.51Å | 1.52Å | |
| N | C2 | sing | 1.39Å | 1.38Å | |
| C | O | doub | 1.21Å | 1.21Å | |
| C | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C15 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.45Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.54Å | |
| C20 | S | sing | 1.76Å | 1.69Å | |
| N4 | S | sing | 1.66Å | 1.59Å | |
| O3 | S | doub | 1.42Å | 1.47Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| C6 | N1 | sing | 1.35Å | 1.37Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | C7 | sing | 1.40Å | 1.40Å | |
| N2 | C8 | sing | 1.40Å | 1.36Å | |
| C8 | C7 | doub | 1.39Å | 1.51Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C1 | C | 118.2° | 109.4° |
| C1 | N | C2 | 127.8° | 120.0° |
| N | C1 | H12 | 107.2° | 109.5° |
| N | C1 | H13 | 107.3° | 109.5° |
| C1 | N | H14 | 104.7° | 120.0° |
| C1 | C | O | 116.6° | 120.0° |
| C1 | C | N3 | 120.9° | 120.0° |
| C | C1 | H12 | 107.3° | 109.5° |
| C | C1 | H13 | 107.3° | 109.5° |
| N | C2 | C3 | 118.7° | 119.9° |
| N | C2 | C14 | 122.1° | 119.9° |
| C2 | N | H14 | 104.7° | 120.0° |
| O | C | N3 | 122.5° | 120.0° |
| C | N3 | C15 | 124.3° | 120.0° |
| C | N3 | H11 | 117.8° | 120.0° |
| N3 | C15 | C16 | 113.0° | 109.4° |
| N3 | C15 | H9 | 108.6° | 109.5° |
| N3 | C15 | H10 | 108.6° | 109.4° |
| C15 | N3 | H11 | 117.8° | 120.0° |
| C3 | C2 | C14 | 119.2° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H18 | 119.9° | 120.0° |
| C2 | C14 | C13 | 120.0° | 120.1° |
| C2 | C14 | H15 | 120.0° | 119.9° |
| C15 | C16 | C17 | 112.6° | 109.5° |
| C15 | C16 | H7 | 108.7° | 109.5° |
| C15 | C16 | H8 | 108.7° | 109.5° |
| C16 | C15 | H9 | 108.6° | 109.5° |
| C16 | C15 | H10 | 108.6° | 109.5° |
| C16 | C17 | C22 | 118.2° | 120.0° |
| C16 | C17 | C18 | 122.9° | 120.0° |
| C17 | C16 | H7 | 108.7° | 109.4° |
| C17 | C16 | H8 | 108.7° | 109.5° |
| C3 | C4 | C5 | 120.3° | 119.9° |
| C3 | C4 | H17 | 119.8° | 120.1° |
| C4 | C3 | H18 | 119.9° | 120.0° |
| C14 | C13 | C5 | 121.8° | 119.9° |
| C13 | C14 | H15 | 120.0° | 120.0° |
| C14 | C13 | H16 | 119.1° | 120.1° |
| C22 | C17 | C18 | 118.9° | 120.0° |
| C17 | C22 | C21 | 122.2° | 120.0° |
| C17 | C22 | H2 | 118.9° | 120.0° |
| C17 | C18 | C19 | 119.2° | 120.0° |
| C17 | C18 | H6 | 120.4° | 120.0° |
| C22 | C21 | C20 | 120.6° | 120.0° |
| C22 | C21 | H1 | 119.7° | 120.0° |
| C21 | C22 | H2 | 118.8° | 120.0° |
| C18 | C19 | C20 | 125.6° | 120.0° |
| C18 | C19 | H5 | 117.2° | 120.0° |
| C19 | C18 | H6 | 120.4° | 120.0° |
| C4 | C5 | C13 | 118.5° | 119.9° |
| C4 | C5 | C6 | 121.4° | 120.0° |
| C5 | C4 | H17 | 119.8° | 120.0° |
| C13 | C5 | C6 | 120.1° | 120.1° |
| C5 | C13 | H16 | 119.1° | 120.1° |
| C21 | C20 | C19 | 113.5° | 120.0° |
| C21 | C20 | S | 123.1° | 120.0° |
| C20 | C21 | H1 | 119.7° | 120.0° |
| C19 | C20 | S | 123.4° | 120.0° |
| C20 | C19 | H5 | 117.2° | 120.0° |
| C5 | C6 | N1 | 124.7° | 120.0° |
| C5 | C6 | O1 | 112.6° | 120.0° |
| C20 | S | N4 | 108.5° | 107.2° |
| C20 | S | O3 | 105.6° | 106.4° |
| C20 | S | O2 | 104.8° | 106.4° |
| N4 | S | O3 | 109.6° | 106.4° |
| N4 | S | O2 | 111.8° | 106.4° |
| S | N4 | H3 | 109.5° | 120.0° |
| S | N4 | H4 | 109.5° | 120.0° |
| O3 | S | O2 | 116.0° | 123.1° |
| N1 | C6 | O1 | 122.7° | 120.0° |
| C6 | N1 | C7 | 123.1° | 120.0° |
| C6 | N1 | H19 | 118.5° | 120.0° |
| N1 | C7 | C8 | 121.8° | 120.1° |
| N1 | C7 | C12 | 123.3° | 120.1° |
| C7 | N1 | H19 | 118.4° | 120.0° |
| N2 | C8 | C7 | 121.1° | 120.1° |
| N2 | C8 | C9 | 117.6° | 120.1° |
| C8 | N2 | H24 | 109.5° | 120.0° |
| C8 | N2 | H25 | 109.5° | 119.9° |
| C7 | C8 | C9 | 121.3° | 119.8° |
| C8 | C7 | C12 | 114.3° | 119.8° |
| C8 | C9 | C10 | 120.9° | 120.0° |
| C8 | C9 | H23 | 119.6° | 120.1° |
| C7 | C12 | C11 | 122.3° | 120.0° |
| C7 | C12 | H20 | 118.8° | 120.0° |
| C9 | C10 | C11 | 119.1° | 120.2° |
| C9 | C10 | H22 | 120.5° | 119.9° |
| C10 | C9 | H23 | 119.5° | 120.0° |
| C12 | C11 | C10 | 122.1° | 120.2° |
| C11 | C12 | H20 | 118.9° | 120.0° |
| C12 | C11 | H21 | 119.0° | 119.9° |
| C10 | C11 | H21 | 118.9° | 119.9° |
| C11 | C10 | H22 | 120.4° | 119.9° |
| H3 | N4 | H4 | 109.5° | 120.0° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H24 | N2 | H25 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C | H12 | 121.2° | 120.0° |
| N | C1 | C | H13 | 121.2° | 120.0° |
| C1 | N | C2 | H14 | 122.4° | 180.0° |
| N | C1 | C | O | 136.5° | 0.0° |
| N | C1 | C | N3 | 42.2° | 180.0° |
| C1 | N | C2 | C3 | 179.4° | 180.0° |
| C1 | N | C2 | C14 | 0.1° | 0.3° |
| N | C1 | H12 | H13 | 116.1° | 120.0° |
| C | C1 | N | C2 | 64.6° | 180.0° |
| C1 | C | O | N3 | 178.7° | 180.0° |
| C1 | C | N3 | C15 | 175.0° | 180.0° |
| C1 | C | N3 | H11 | 5.0° | 0.1° |
| C | C1 | H12 | H13 | 116.1° | 120.0° |
| C | C1 | N | H14 | 57.8° | 0.0° |
| N | C2 | C3 | C14 | 179.3° | 179.7° |
| N | C2 | C3 | C4 | 179.2° | 179.8° |
| N | C2 | C14 | C13 | 179.1° | 180.0° |
| C2 | N | C1 | H12 | 56.7° | 60.0° |
| C2 | N | C1 | H13 | 174.2° | 60.0° |
| N | C2 | C14 | H15 | 1.0° | 0.0° |
| N | C2 | C3 | H18 | 0.7° | 0.0° |
| O | C | N3 | C15 | 3.7° | 0.0° |
| O | C | N3 | H11 | 176.4° | 179.9° |
| O | C | C1 | H12 | 15.3° | 120.0° |
| O | C | C1 | H13 | 102.3° | 120.0° |
| C | N3 | C15 | H11 | 180.0° | 179.9° |
| C | N3 | C15 | C16 | 79.9° | 180.0° |
| C | N3 | C15 | H9 | 159.6° | 60.0° |
| C | N3 | C15 | H10 | 40.7° | 60.0° |
| N3 | C | C1 | H12 | 163.5° | 60.0° |
| N3 | C | C1 | H13 | 79.0° | 60.0° |
| N3 | C15 | C16 | H9 | 120.5° | 120.0° |
| N3 | C15 | C16 | H10 | 120.5° | 119.9° |
| N3 | C15 | C16 | C17 | 154.5° | 180.0° |
| N3 | C15 | C16 | H7 | 85.0° | 60.0° |
| N3 | C15 | C16 | H8 | 34.0° | 60.0° |
| N3 | C15 | H9 | H10 | 118.4° | 120.0° |
| C2 | C3 | C4 | H18 | 180.0° | 179.7° |
| C3 | C2 | C14 | C13 | 0.2° | 0.3° |
| C2 | C3 | C4 | C5 | 0.9° | 0.5° |
| C3 | C2 | N | H14 | 57.0° | 0.0° |
| C3 | C2 | C14 | H15 | 179.7° | 179.7° |
| C2 | C3 | C4 | H17 | 179.1° | 179.7° |
| C14 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C14 | C13 | H15 | 180.0° | 180.0° |
| C2 | C14 | C13 | C5 | 1.2° | 0.0° |
| C14 | C2 | N | H14 | 122.3° | 179.7° |
| C2 | C14 | C13 | H16 | 178.7° | 179.9° |
| C14 | C2 | C3 | H18 | 180.0° | 179.7° |
| C15 | C16 | C17 | H7 | 120.5° | 120.0° |
| C15 | C16 | C17 | H8 | 120.5° | 120.0° |
| C15 | C16 | C17 | C22 | 119.5° | 90.0° |
| C15 | C16 | C17 | C18 | 64.1° | 90.2° |
| C15 | C16 | H7 | H8 | 118.6° | 120.0° |
| C16 | C15 | H9 | H10 | 118.4° | 120.0° |
| C16 | C15 | N3 | H11 | 100.2° | 0.1° |
| C16 | C17 | C22 | C18 | 176.5° | 179.7° |
| C16 | C17 | C22 | C21 | 175.8° | 180.0° |
| C16 | C17 | C18 | C19 | 178.0° | 180.0° |
| C16 | C17 | C22 | H2 | 4.2° | 0.0° |
| C16 | C17 | C18 | H6 | 2.0° | 0.0° |
| C17 | C16 | H7 | H8 | 118.6° | 120.0° |
| C17 | C16 | C15 | H9 | 34.0° | 60.0° |
| C17 | C16 | C15 | H10 | 85.0° | 60.0° |
| C3 | C4 | C5 | H17 | 180.0° | 179.8° |
| C3 | C4 | C5 | C13 | 1.8° | 0.3° |
| C3 | C4 | C5 | C6 | 177.7° | 179.8° |
| C14 | C13 | C5 | C4 | 2.0° | 0.0° |
| C14 | C13 | C5 | H16 | 180.0° | 179.9° |
| C14 | C13 | C5 | C6 | 178.0° | 179.9° |
| C17 | C22 | C21 | H2 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 1.6° | 0.2° |
| C17 | C22 | C21 | C20 | 2.9° | 0.0° |
| C17 | C22 | C21 | H1 | 177.1° | 180.0° |
| C22 | C17 | C18 | H6 | 178.4° | 179.8° |
| C22 | C17 | C16 | H7 | 0.9° | 150.0° |
| C22 | C17 | C16 | H8 | 120.0° | 30.0° |
| C18 | C17 | C22 | C21 | 0.8° | 0.2° |
| C17 | C18 | C19 | H6 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 2.0° | 0.0° |
| C18 | C17 | C22 | H2 | 179.2° | 179.8° |
| C17 | C18 | C19 | H5 | 178.0° | 179.9° |
| C18 | C17 | C16 | H7 | 175.4° | 29.7° |
| C18 | C17 | C16 | H8 | 56.4° | 149.7° |
| C22 | C21 | C20 | H1 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 2.5° | 0.3° |
| C22 | C21 | C20 | S | 178.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C18 | C19 | C20 | H5 | 180.0° | 179.9° |
| C18 | C19 | C20 | S | 178.9° | 180.0° |
| C4 | C5 | C13 | C6 | 176.0° | 180.0° |
| C4 | C5 | C6 | N1 | 137.5° | 0.0° |
| C4 | C5 | C6 | O1 | 45.0° | 179.9° |
| C4 | C5 | C13 | H16 | 178.0° | 179.9° |
| C5 | C4 | C3 | H18 | 179.2° | 179.7° |
| C13 | C5 | C6 | N1 | 46.6° | 180.0° |
| C13 | C5 | C6 | O1 | 130.9° | 0.0° |
| C5 | C13 | C14 | H15 | 178.8° | 180.0° |
| C13 | C5 | C4 | H17 | 178.2° | 180.0° |
| C21 | C20 | C19 | S | 178.9° | 179.7° |
| C21 | C20 | S | N4 | 129.2° | 90.0° |
| C21 | C20 | S | O3 | 11.7° | 156.5° |
| C21 | C20 | S | O2 | 111.3° | 23.6° |
| C20 | C21 | C22 | H2 | 177.1° | 180.0° |
| C21 | C20 | C19 | H5 | 180.0° | 179.7° |
| C19 | C20 | S | N4 | 49.6° | 89.7° |
| C19 | C20 | S | O3 | 167.1° | 23.8° |
| C19 | C20 | S | O2 | 70.0° | 156.7° |
| C19 | C20 | C21 | H1 | 177.5° | 179.8° |
| C20 | C19 | C18 | H6 | 178.0° | 180.0° |
| C5 | C6 | N1 | O1 | 177.2° | 180.0° |
| C5 | C6 | N1 | C7 | 177.5° | 174.5° |
| C6 | C5 | C13 | H16 | 2.0° | 0.0° |
| C6 | C5 | C4 | H17 | 2.3° | 0.0° |
| C5 | C6 | N1 | H19 | 2.5° | 5.5° |
| C20 | S | N4 | O3 | 114.9° | 113.5° |
| C20 | S | N4 | O2 | 115.1° | 113.6° |
| C20 | S | O3 | O2 | 115.5° | 123.0° |
| S | C20 | C21 | H1 | 1.3° | 0.0° |
| C20 | S | N4 | H3 | 180.0° | 150.0° |
| C20 | S | N4 | H4 | 60.0° | 30.0° |
| S | C20 | C19 | H5 | 1.1° | 0.0° |
| N4 | S | O3 | O2 | 127.8° | 122.9° |
| S | N4 | H3 | H4 | 120.0° | 179.9° |
| O3 | S | N4 | H3 | 65.1° | 36.5° |
| O3 | S | N4 | H4 | 54.9° | 143.6° |
| O2 | S | N4 | H3 | 65.0° | 96.4° |
| O2 | S | N4 | H4 | 175.0° | 83.6° |
| C6 | N1 | C7 | H19 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 140.0° | 154.9° |
| C6 | N1 | C7 | C12 | 30.4° | 24.9° |
| O1 | C6 | N1 | C7 | 5.3° | 5.4° |
| O1 | C6 | N1 | H19 | 174.7° | 174.5° |
| N1 | C7 | C8 | N2 | 8.5° | 0.0° |
| N1 | C7 | C8 | C12 | 171.3° | 179.8° |
| N1 | C7 | C8 | C9 | 173.1° | 179.7° |
| N1 | C7 | C12 | C11 | 172.1° | 180.0° |
| N1 | C7 | C12 | H20 | 7.9° | 0.0° |
| N2 | C8 | C7 | C9 | 178.4° | 179.7° |
| N2 | C8 | C7 | C12 | 179.8° | 179.8° |
| N2 | C8 | C9 | C10 | 179.8° | 179.8° |
| N2 | C8 | C9 | H23 | 0.2° | 0.0° |
| C8 | N2 | H24 | H25 | 120.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.3° | 0.5° |
| C8 | C7 | C12 | C11 | 1.0° | 0.2° |
| C8 | C7 | N1 | H19 | 40.0° | 25.1° |
| C8 | C7 | C12 | H20 | 179.0° | 179.7° |
| C7 | C8 | C9 | H23 | 178.6° | 179.7° |
| C7 | C8 | N2 | H24 | 180.0° | 0.1° |
| C7 | C8 | N2 | H25 | 60.0° | 180.0° |
| C9 | C8 | C7 | C12 | 1.8° | 0.5° |
| C8 | C9 | C10 | H23 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | C10 | H22 | 180.0° | 179.8° |
| C9 | C8 | N2 | H24 | 1.5° | 179.8° |
| C9 | C8 | N2 | H25 | 121.5° | 0.3° |
| C7 | C12 | C11 | H20 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.3° | 0.1° |
| C12 | C7 | N1 | H19 | 149.6° | 155.1° |
| C7 | C12 | C11 | H21 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.1° |
| C9 | C10 | C11 | H22 | 180.0° | 180.0° |
| C9 | C10 | C11 | H21 | 179.1° | 180.0° |
| C12 | C11 | C10 | H21 | 180.0° | 179.9° |
| C12 | C11 | C10 | H22 | 179.1° | 180.0° |
| C10 | C11 | C12 | H20 | 179.7° | 180.0° |
| C11 | C10 | C9 | H23 | 180.0° | 180.0° |
| H1 | C21 | C22 | H2 | 2.9° | 0.0° |
| H5 | C19 | C18 | H6 | 2.0° | 0.1° |
| H7 | C16 | C15 | H9 | 154.4° | 180.0° |
| H7 | C16 | C15 | H10 | 35.5° | 59.9° |
| H8 | C16 | C15 | H9 | 86.5° | 60.0° |
| H8 | C16 | C15 | H10 | 154.6° | 180.0° |
| H9 | C15 | N3 | H11 | 20.3° | 119.9° |
| H10 | C15 | N3 | H11 | 139.3° | 120.0° |
| H12 | C1 | N | H14 | 179.1° | 120.0° |
| H13 | C1 | N | H14 | 63.4° | 120.0° |
| H15 | C14 | C13 | H16 | 1.3° | 0.1° |
| H17 | C4 | C3 | H18 | 0.8° | 0.0° |
| H20 | C12 | C11 | H21 | 0.3° | 0.0° |
| H21 | C11 | C10 | H22 | 0.9° | 0.0° |
| H22 | C10 | C9 | H23 | 0.0° | 0.1° |
